2023 |
Movahedi N, Murch GE, Belova IV, Fiedler T, 'Manufacturing and compressive properties of sandwich foam tubes containing metal syntactic foam', Composite Structures, 316 (2023) [C1]
This paper is concerned with sandwich foam tubes (SFTs), a recent type of sandwich structure containing metal syntactic foam (MSF). To create these structures, MSF is cast between... [more]
This paper is concerned with sandwich foam tubes (SFTs), a recent type of sandwich structure containing metal syntactic foam (MSF). To create these structures, MSF is cast between thin-walled aluminium tubes in a single-step counter-gravity infiltration casting technique. Their mechanical properties and deformation mechanism are studied using quasi-static compression tests. For comparison, uniform MSFs and foam filled tube (FFT) structures are manufactured and tested alongside the SFTs. The deformation of the SFTs and FFTs is controlled by the symmetrical buckling of the tubes. A significant interaction effect between MSF and tubes is observed, i.e. the compressive strength of these structures exceeds the sum of their constituents. As a result, the specific energy absorption of the SFTs and FFTs increased compared with MSF samples.
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Nova |
2022 |
Momenzadeh L, Belova IV, Murch GE, 'Analysis of thermotransport and thermal and ionic conductivity in doped lanthanum gallate (LSGM) using molecular dynamics', Solid State Ionics, 377 (2022) [C1]
The lattice thermal conductivity, ionic conductivity and thermotransport of doped lanthanum gallate (LSGM) were investigated using molecular dynamics (MD) using the Green-Kubo for... [more]
The lattice thermal conductivity, ionic conductivity and thermotransport of doped lanthanum gallate (LSGM) were investigated using molecular dynamics (MD) using the Green-Kubo formalism across a wide temperature range. The lattice thermal conductivity was estimated by the heat current autocorrelation function directly from the simulation. Data from the autocorrelation function and the tracer diffusion coefficient of the mean squared displacement were used to calculate the ionic conductivity. The Green-Kubo formalism was employed to calculate the Onsager cross-coefficients (LAq and LqA). The results showed that the concentration of the dopant had a significant effect on both the thermotransport and the ionic conductivity. The results of this study demonstrated good agreement with the available experimental and theoretical data.
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Nova |
2022 |
Belova I, Fiedler T, Murch GE, 'Novel General Solution for the Analysis of a Multicomponent Interdiffusion Couple', JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, 43 746-752 (2022) [C1]
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Nova |
2022 |
Belova I, Murch GE, 'Relationships between chemical and tracer diffusion coefficients in strongly ionic crystals', INTERNATIONAL JOURNAL OF MATERIALS RESEARCH, 95 870-875 (2022) [C1]
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Nova |
2022 |
Belova IV, Sarder U, Paul TR, Murch GE, 'Diffusion: Isotope Effect and Manning Factor in Liquids', Defect and Diffusion Forum, 420 195-204 (2022) [C1]
In this paper, the diffusion isotope effect and the Manning factor are investigated by means of Molecular Dynamics simulations in liquid Cu-Ag alloys. The values for the diffusion... [more]
In this paper, the diffusion isotope effect and the Manning factor are investigated by means of Molecular Dynamics simulations in liquid Cu-Ag alloys. The values for the diffusion isotope effect parameter allow for the estimate of the number of atoms that are moving cooperatively in a basic diffusion event as ¿seen¿ by a given (tracer) atom. On average, in the considered alloys and considered temperatures, this is limited to between 5 and 15. This is consistent with results of Molecular Dynamics simulations on the average coordination number calculations. This would suggest that, together with a given atom, a majority of the neighbouring atoms are involved in a basic diffusion event. Results for the Manning factor (MD simulation) for Cu-Ag liquid alloys are seemingly in agreement with the direct exchange mechanism where only two atoms are involved in the elementary diffusion event. This is not in apparent agreement with the isotope effect results. It was shown, however, that any ring mechanism, or, more complex, cage mechanism are, in fact, a combination of several simultaneously happening direct exchanges. Any other possible mechanisms for diffusion in liquids is most likely a combination of direct exchanges as well. It can be seen then that the collective nature of all considered mechanisms is very similar and follows the direct exchange signature properties.
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Nova |
2022 |
Öchsner A, Murch GE, Delgado J, Belova I, 'Preface', Defect and Diffusion Forum, 420 (2022)
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2022 |
Momenzadeh L, Belova IV, Murch GE, 'A study of the thermal, ionic conductivities and thermotransport of calcia and gadolinia doped zirconia using molecular dynamics simulations', Solid State Ionics, 387 (2022) [C1]
In the present study, 10 mol% concentrations of calcium and gadolinium oxides were chosen as dopants to stabilise zirconium oxide (ZrO2). The main goals of this research were to s... [more]
In the present study, 10 mol% concentrations of calcium and gadolinium oxides were chosen as dopants to stabilise zirconium oxide (ZrO2). The main goals of this research were to study the lattice thermal conductivity, oxygen diffusion coefficient, oxygen ionic conductivity and thermotransport of these materials. Therefore, molecular dynamics (MD) simulations based on the Green-Kubo formalism were applied over a wide temperature range (from 800 K to 1800 K) to calculate the thermal and ionic conductivities and thermotransport. These calculations employed a reliable Buckingham type interatomic potential. The integration of an autocorrelation function was applied to calculate the ionic conductivity and, (approximately) the oxygen tracer diffusion coefficient. It was found that the results were in reasonable agreement with available experimental data. The Onsager cross-coefficients (LOq = LqO) were estimated by using the Green-Kubo formalism as well. The results were also compared with the findings of our previous study on yttria-stabilised zirconia (YSZ).
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Nova |
2022 |
Movahedi N, Fiedler T, Tasdemirci A, Murch GE, Belova IV, Güden M, 'Impact loading of functionally graded metal syntactic foams', Materials Science and Engineering: A, 839 (2022) [C1]
The present study addresses the impact loading of functionally graded metal syntactic foams (FG-MSF). For comparison, samples of the same material were also compression loaded at ... [more]
The present study addresses the impact loading of functionally graded metal syntactic foams (FG-MSF). For comparison, samples of the same material were also compression loaded at quasi-static velocities. Samples of A356 aluminium FG-MSF were produced using counter-gravity infiltration casting with combination of equal-sized layers of expanded perlite (EP) and activated carbon (AC) particles. A modified Split Hopkinson Pressure Bar test set-up was used to impact the FG-MSFs from their EP or AC layers at 55 m/s or 175 m/s impact velocities. A high-speed camera captured the deformation of the samples during testing. It was shown that increasing the loading velocity enhanced both the compressive proof strength and energy absorption of the impacted FG-MSF from both layers, confirming a dynamic strengthening effect of the foam. The samples impacted from both layers at 55 and 175 m/s showed a transition and a shock mode of deformation, respectively. The impacted samples at 55 m/s experienced lower final average strain values compared to 175 m/s.
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Nova |
2022 |
Momenzadeh L, Grieshammer S, Belova IV, Murch GE, 'An overview of thermotransport in fluorite-related ionic oxides', Zeitschrift fur Physikalische Chemie, 236 1103-1124 (2022) [C1]
In this overview, we summarize the phenomenon of thermotransport (the close coupling of mass transport and heat transport) in two fast ion conductors: yttria-doped zirconia and ga... [more]
In this overview, we summarize the phenomenon of thermotransport (the close coupling of mass transport and heat transport) in two fast ion conductors: yttria-doped zirconia and gadolinia-doped ceria. We focus on two recent molecular dynamics calculations using the Green-Kubo formalism. We show that the Onsager thermotransport cross coefficient (mass-heat coupling) is negative, meaning that oxygen ions would drift, in principle, to the hot side in a temperature gradient. Simulation results presented in this overview show reasonable agreement with available experimental data for thermal conductivity. Results of this study suggest that the coupling between mass and heat transport in oxygen ion electrolytes could have significant effect for practical applications.
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Nova |
2022 |
Movahedi N, Belova IV, Murch GE, Fiedler T, 'Functionally Graded Syntactic Foams with Layers of Dissimilar Metallic Matrices', Journal of Materials Engineering and Performance, 31 1058-1065 (2022) [C1]
This research study introduces a novel functionally graded metal syntactic foam. Counter-gravity infiltration casting is employed to manufacture MSF layers with dissimilar metalli... [more]
This research study introduces a novel functionally graded metal syntactic foam. Counter-gravity infiltration casting is employed to manufacture MSF layers with dissimilar metallic matrices. Each layer combines expanded perlite particles with a different matrix alloy, i.e., ZA27 or pure aluminum. Dissimilar MSF layers are combined either during casting or using different joining techniques following manufacturing. The dissimilar matrices introduce a controlled gradient of the physical and mechanical properties of the resulting functionally graded foam material. Quasi-static compression testing shows that the initial deformation is controlled by the weaker aluminum syntactic foam layer. Following partial densification of this layer, deformation transitions toward the layer containing the higher strength ZA27 matrix alloy.
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Nova |
2021 |
Movahedi N, Vesenjak M, Krstulovic-Opara L, Belova IV, Murch GE, Fiedler T, 'Dynamic compression of functionally-graded metal syntactic foams', Composite Structures, 261 (2021) [C1]
This study addresses the dynamic compression of functionally-graded (FG) metal syntactic foams (MSF). Cylindrical MSFs are manufactured by combining a ZA27 alloy with equal sized ... [more]
This study addresses the dynamic compression of functionally-graded (FG) metal syntactic foams (MSF). Cylindrical MSFs are manufactured by combining a ZA27 alloy with equal sized layers of expanded perlite (EP) and activated carbon (AC) particles. For comparison, uniform MSFs containing either particle type are manufactured with different aspect ratios. Samples are tested at the loading velocities 0.2 mm·s-1 (quasi-static) or 284 mm·s-1 (dynamic) to probe for changes of the deformation mechanism and effective mechanical properties. It is shown that uniform MSFs with a lower aspect ratio exhibit an increased overall strength. The underlying mechanism is a change of the shear failure mode, which has been closely studied by combining infrared (IR) imaging with dynamic compression. EP-MSFs exhibit a strength reduction at the higher loading velocity whereas AC-MSFs show no significant change. The dynamic deformation of FG-MSFs originates in the weaker EP layer and thus closely resembles the deformation behavior of the EP-MSFs. At higher strains, the deformation transitions to the AC layer and the stress-strain response changes accordingly.
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Nova |
2021 |
Momenzadeh L, Belova IV, Murch GE, 'Simulation of the ionic conductivity, thermal conductivity and thermotransport of doped zirconia using molecular dynamics', Computational Condensed Matter, 28 (2021) [C1]
This study focuses on a number of transport phenomena in yttria-stabilized zirconia (YSZ). A molecular dynamics simulation based on the Green-Kubo formalism is applied to calculat... [more]
This study focuses on a number of transport phenomena in yttria-stabilized zirconia (YSZ). A molecular dynamics simulation based on the Green-Kubo formalism is applied to calculate the lattice thermal conductivity, oxygen diffusion coefficient, ionic conductivity and thermotransport at different concentrations (i.e., 4, 8, 10, 12, 16 and 20 mol% of Y2O3) over a temperature range from 700 K to 1500 K. The results show that the YSZ has a low thermal conductivity in comparison with pure zirconia. The oxygen tracer diffusion coefficient, as calculated from the mean square displacements, and also the ionic conductivity show an activation energy of 0.85eV. The Onsager cross coefficient associated with thermotransport is negative, meaning that the drift of anions in a temperature gradient would be from a cold region to a hot region. All of the simulation results presented show reasonable agreement with available experimental data.
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Nova |
2021 |
Momenzadeh L, Belova IV, Murch GE, 'Thermal conductivity and oxygen tracer diffusion of yttria stabilized zirconia by molecular dynamics', Defect and Diffusion Forum, 407 51-58 (2021) [C1]
One of the most technologically beneficial engineering ceramics is yttria stabilized zirconia (YSZ). As a result, research interest about YSZ has been intensive for many years. In... [more]
One of the most technologically beneficial engineering ceramics is yttria stabilized zirconia (YSZ). As a result, research interest about YSZ has been intensive for many years. In this study, the lattice thermal conductivity and oxygen diffusion coefficient of YSZ are investigated at different temperatures (from 700 K to 1300 K) and zero pressure with the Green-Kubo formalism. We find that the lattice thermal conductivity decreases as the temperature increases, particularly at low temperatures and it shows a slightly temperature independence at high temperatures. The results demonstrate that the YSZ has quite a low thermal conductivity compared with pure zirconia. We also show that the oxygen tracer diffusion coefficient, as calculated from the mean square displacements, has an activation energy of 0.85eV.
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Nova |
2021 |
Momenzadeh L, Moghtaderi B, Belova IV, Murch GE, 'Determination of the lattice thermal conductivity of the TiO2 polymorphs rutile and anatase by molecular dynamics simulation (vol 17C, 342, 2018)', COMPUTATIONAL CONDENSED MATTER, 27 (2021)
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2021 |
Muralikrishna GM, Tas B, Esakkiraja N, Esin VA, Kumar KCH, Golovin IS, et al., 'Composition dependence of tracer diffusion coefficients in Fe Ga alloys: A case study by a tracer-diffusion couple method', Acta Materialia, 203 (2021) [C1]
The problem of estimation of the tracer diffusion coefficients is solved by utlizing a novel radiotracer-diffusion couple technique in the absence of a suitable radioisotope of on... [more]
The problem of estimation of the tracer diffusion coefficients is solved by utlizing a novel radiotracer-diffusion couple technique in the absence of a suitable radioisotope of one of the components and reliable thermodynamic parameters. This is demonstrated by generating reliable and reproducible mobility data in the alloys of the Fe¿Ga system with a strong composition dependence of the diffusion coefficients. Tracer- (59Fe) and inter-diffusion are simultaneously measured in three couples Fe/Fe-16 Ga, Fe/Fe-24 Ga and Fe-16 Ga/Fe-24 Ga at 1143 K in at.%). The results obtained for the couples with different end-members are in an excellent agreement with each other for the overlapping composition intervals. The influence of the molar volume on the measured tracer- (59Fe) and inter-diffusion coefficients is evaluated. Using thermodynamic calculations, the Ga tracer diffusion coefficient and the vacancy wind factor are determined via the Darken-Manning relation for the composition range of 0¿24 at.% Ga. The results in this study confirm the reliability of the radiotracer-diffusion couple technique for producing highly accurate diffusion data. As a result, this helped for optimizing the mobility description of the bcc phase of the Fe¿Ga system. The Ga tracer diffusion coefficients are further estimated via experimental determination of the ratio of the Fe and Ga tracer diffusivities at the Kirkendall marker planes and utilizing the Fe tracer diffusion coefficients measured directly by the radiotracer method.
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Nova |
2021 |
Öchsner A, Murch GE, Shokuhfar A, Delgado J, Belova I, 'Preface', Defect and Diffusion Forum, 413 (2021)
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2021 |
Grieshammer S, Belova IV, Murch GE, 'Thermodiffusion and ion transport in doped ceria by molecular dynamics simulations', Acta Materialia, 210 (2021) [C1]
We simulated thermodiffusion and ionic conductivity in doped ceria by molecular dynamics. Four approaches to estimate the ionic conductivity were applied using the auto-correlatio... [more]
We simulated thermodiffusion and ionic conductivity in doped ceria by molecular dynamics. Four approaches to estimate the ionic conductivity were applied using the auto-correlation function and collective displacement of oxygen ions, the tracer diffusion coefficient from the mean squared displacement, and the displacement in an electric field. The Green-Kubo method was applied to determine the mass-heat coupling cross-coefficients LOq and LqO of the Onsager transport matrix. This is the first calculation of these coefficients in an ionic compound. The simulated parameters are negative throughout the applied temperature range suggesting net transport of anions from a cold to a hot region in a temperature gradient. The results emphasize that the coupling between mass and heat transport in an oxygen ion electrolyte could have an impact for practical applications.
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Nova |
2021 |
Belova IV, Liu Z-K, Murch GE, 'Exact phenomenological theory for thermotransport in a solid binary alloy', PHILOSOPHICAL MAGAZINE LETTERS, 101 123-131 (2021) [C1]
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Nova |
2021 |
Belova I, Afikuzzaman M, Murch GE, 'A new approach for analysing interdiffusion in multicomponent alloys', SCRIPTA MATERIALIA, 204 (2021) [C1]
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Nova |
2021 |
Mehta A, Belova IV, Murch GE, Sohn Y, 'Measurement of Interdiffusion and Tracer Diffusion Coefficients in FCC Co-Cr-Fe-Ni Multi-Principal Element Alloy', JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, 42 696-707 (2021) [C1]
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Nova |
2021 |
Mehrer H, Murch GE, 'History and People of Solid-State Diffusion An Overview', Diffusion Foundations, 29 1-30
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2021 |
Zhang Y, Tang J, Wang WY, Wu YD, Lin DY, Wang J, et al., 'Kinetics and Thermodynamics of Fe-X (X= Al, Cr, Mn, Ti, B, and C) Melts under High Pressure', Diffusion Foundations, 29 143-160
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2021 |
Afikuzzaman M, Belova IV, Murch GE, 'Novel Interdiffusion Analysis in Multicomponent Alloys - Part 1: Application to Ternary Alloys', Diffusion Foundations, 29 161-177
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2021 |
Belova IV, Afikuzzaman M, Murch GE, 'Novel Interdiffusion Analysis in Multicomponent Alloys - Part 2: Application to Quaternary, Quinary and Higher Alloys', Diffusion Foundations, 29 179-203
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2021 |
Abdank-Kozubski RL, Murch GE, Belova IV, 'Vacancy-Mediated Diffusion and Diffusion-Controlled Processes in Ordered Binary Intermetallics by Kinetic Monte Carlo Simulations', Diffusion Foundations, 29 95-115
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2021 |
Sarder U, Paul TR, Belova IV, Murch GE, 'The diffusion isotope effect and diffusion mechanism in liquid Cu-ag and Cu-Ni alloys', Defect and Diffusion Forum, 413 136-145 (2021) [C1]
In this paper, the diffusion isotope effect and diffusion mechanism are investigated by means of molecular dynamics simulations in two liquid alloys, Ni-Ag and Ni-Cu. The values f... [more]
In this paper, the diffusion isotope effect and diffusion mechanism are investigated by means of molecular dynamics simulations in two liquid alloys, Ni-Ag and Ni-Cu. The values for the diffusion isotope effect parameter allow for the estimate of the number of atoms ND which are moving cooperatively in a basic diffusion event as experienced by a given atomic species. It is shown that the composition dependence of NNDD is typically very small. However, the temperature dependence of this parameter is much more pronounced. In addition, it is shown that, on average, in these alloys and temperatures considered, NNDD is limited to the range: 5 < ND < 17. This is consistent with results of molecular dynamics simulations on the average coordination number calculations. This would suggest that, together with a given atom, depending on temperature, the neighbouring atoms are all involved in the basic diffusion event.
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Nova |
2020 |
Movahedi N, Orbulov IN, Kemény A, Belova IV, Murch GE, Fiedler T, 'Fatigue characterization of functionally graded ZA27 alloy syntactic foams', Materials Science and Engineering A, 798 (2020) [C1]
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Nova |
2020 |
Klinger L, Murch GE, Belova IV, Rabkin E, 'Pores shrinkage and growth in polycrystalline hollow nanoparticles and nanotubes', Scripta Materialia, 180 93-96 (2020) [C1]
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Nova |
2020 |
Movahedi N, Murch GE, Belova IV, Fiedler T, 'Manufacturing and compressive properties of tube-filled metal syntactic foams', Journal of Alloys and Compounds, 822 (2020) [C1]
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Nova |
2020 |
Momenzadeh L, Belova IV, Murch GE, 'Prediction of the lattice thermal conductivity of zircon and the cubic and monoclinic phases of zirconia by molecular dynamics simulation', Computational Materials Science, 176 (2020) [C1]
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Nova |
2020 |
Betlej J, Sowa P, Kozubski R, Murch GE, Belova IV, 'Self-diffusion in a triple-defect A-B binary system: Monte Carlo simulation', Computational Materials Science, 172 (2020) [C1]
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Nova |
2020 |
Tang J, Xue X, Yi Wang W, Lin D, Ahmed T, Wang J, et al., 'Activation volume dominated diffusivity of Ni50Al50 melt under extreme conditions', Computational Materials Science, 171 (2020) [C1]
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Nova |
2020 |
Grieshammer S, Momenzadeh L, Belova IV, Murch GE, 'Ionic and thermal conductivity of pure and doped ceria by molecular dynamics', Solid State Ionics, 355 (2020) [C1]
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Nova |
2019 |
Movahedi N, Taherishargh M, Belova IV, Murch GE, Fiedler T, 'Mechanical and microstructural characterization of an AZ91-activated carbon syntactic foam', Materials, 12 (2019) [C1]
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Nova |
2019 |
Öchsner A, Murch GE, Shokuhfar A, Delgado J, 'Preface', Defect and Diffusion Forum, 391 (2019) |
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2019 |
Sarder U, Ahmed T, Wang WY, Kozubski R, Liu Z-K, Belova IV, Murch GE, 'Mass and thermal transport in liquid Cu-Ag alloys', PHILOSOPHICAL MAGAZINE, 99 468-491 (2019) [C1]
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Nova |
2019 |
Belova IV, Ahmed T, Sarder U, Yi Wang W, Kozubski R, Liu ZK, et al., 'Computer simulation of thermodynamic factors in Ni-Al and Cu-Ag liquid alloys', Computational Materials Science, 166 124-135 (2019) [C1]
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Nova |
2019 |
Belova IV, Murch GE, 'Comments on Experimental assessment of the thermodynamic factor for diffusion in CoCrFeNi and CoCrFeMnNi high entropy alloys ', Scripta Materialia, 172 110-112 (2019) [C1]
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Nova |
2019 |
Afikuzzaman M, Belova IV, Murch GE, Morral JE, 'Interdiffusion Analysis in Ternary Systems to Process Composition Profiles and Obtain Constant Interdiffusion Coefficients Using One Compact Diffusion Couple', JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, 40 522-531 (2019) [C1]
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Nova |
2019 |
Movahedi N, Murch GE, Belova IV, Fiedler T, 'Effect of Heat Treatment on the Compressive Behavior of Zinc Alloy ZA27 Syntactic Foam.', Materials, 12 (2019) [C1]
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Nova |
2019 |
Movahedi N, Murch GE, Belova IV, Fiedler T, 'Functionally graded metal syntactic foam: Fabrication and mechanical properties', Materials and Design, 168 1-13 (2019) [C1]
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Nova |
2019 |
Movahedi N, Conway S, Belova IV, Murch GE, Fiedler T, 'Influence of particle arrangement on the compression of functionally graded metal syntactic foams', Materials Science and Engineering A, 764 (2019) [C1]
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Nova |
2018 |
Paul TR, Belova IV, Murch GE, 'Analysis of diffusion in high entropy alloys', MATERIALS CHEMISTRY AND PHYSICS, 210 301-308 (2018) [C1]
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Nova |
2018 |
Momenzadeh L, Moghtaderi B, Belova I, Murch GE, 'Determination of the lattice thermal conductivity of the TiO2 polymorphs rutile and anatase by molecular dynamics simulation', COMPUTATIONAL CONDENSED MATTER, 17 (2018) [C1]
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Nova |
2018 |
Belova IV, Heuskin D, Sondermann E, Ignatzi B, Kargl F, Murch GE, Meyer A, 'Combined interdiffusion and self-diffusion analysis in Al-Cu liquid diffusion couple', Scripta Materialia, 143 40-43 (2018) [C1]
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Nova |
2018 |
Momenzadeh L, Moghtaderi B, Buzzi O, Liu X, Sloan SW, Murch GE, 'The thermal conductivity decomposition of calcite calculated by molecular dynamics simulation', COMPUTATIONAL MATERIALS SCIENCE, 141 170-179 (2018) [C1]
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Nova |
2018 |
Schulz EA, Mehta A, Belova IV, Murch GE, Sohn Y, 'Simultaneous Measurement of Isotope-Free Tracer Diffusion Coefficients and Interdiffusion Coefficients in the Cu-Ni System', JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, 39 862-869 (2018) [C1]
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Nova |
2018 |
Ahmed T, Wang WY, Kozubski R, Liu Z-K, Belova IV, Murch GE, 'Interdiffusion and thermotransport in Ni-Al liquid alloys', PHILOSOPHICAL MAGAZINE, 98 2221-2246 (2018) [C1]
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Nova |
2017 |
Ahmed T, Levchenko EV, Evteev AV, Liu ZK, Wang WY, Kozubski R, et al., 'Molecular Dynamics Prediction of the Influence of Composition on Thermotransport in Ni-Al Melts', Diffusion Foundations, 12 93-110 (2017) [C1]
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Nova |
2017 |
Sowa P, Biborski A, Kozlowski M, Kozubski R, Belova IV, Murch GE, 'Atomistic origin of the thermodynamic activation energy for self-diffusion and order-order relaxation in intermetallic compounds I: analytical approach', PHILOSOPHICAL MAGAZINE, 97 1361-1374 (2017) [C1]
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Nova |
2017 |
Taherishargh M, Belova IV, Murch GE, Fiedler T, 'The effect of particle shape on mechanical properties of perlite/metal syntactic foam', JOURNAL OF ALLOYS AND COMPOUNDS, 693 55-60 (2017) [C1]
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Nova |
2017 |
Sowa P, Biborski A, Kozlowski M, Kozubski R, Belova IV, Murch GE, 'Atomistic origin of the thermodynamic activation energy for self-diffusion and order-order relaxation in intermetallic compounds II: Monte Carlo simulation of B2-ordering binaries', PHILOSOPHICAL MAGAZINE, 97 1375-1397 (2017) [C1]
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Nova |
2017 |
Belova IV, Ahmed T, Sarder U, Evteev AV, Levchenko EV, Murch GE, 'The Manning factor for direct exchange and ring diffusion mechanisms', PHILOSOPHICAL MAGAZINE, 97 230-247 (2017) [C1]
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Nova |
2017 |
Ochsner A, Belova IV, Murch GE, 'Preface', JOURNAL OF NANO RESEARCH, 47 (2017)
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2017 |
Broxtermann S, Taherishargh M, Belova IV, Murch GE, Fiedler T, 'On the compressive behaviour of high porosity expanded Perlite-Metal Syntactic Foam (P-MSF)', JOURNAL OF ALLOYS AND COMPOUNDS, 691 690-697 (2017) [C1]
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Nova |
2016 |
Taherishargh M, Vesenjak M, Belova IV, Krstulovic-Opara L, Murch GE, Fiedler T, 'In situ manufacturing and mechanical properties of syntactic foam filled tubes', Materials and Design, 99 356-368 (2016) [C1]
Novel foam filled tubes were manufactured via a highly reproducible and cost effective in situ process. Stainless steel tubes were filled with ultralight porous expanded perlite p... [more]
Novel foam filled tubes were manufactured via a highly reproducible and cost effective in situ process. Stainless steel tubes were filled with ultralight porous expanded perlite particles and molten aluminium infiltrated the gaps between these particles. During casting, a ternary intermetallic phase was formed between the liquid aluminium and steel tube as a result of a chemical reaction. Quasi-static uni-axial compression testing was applied on the foam, empty tube, and foam-filled tube samples. Additional samples were subjected to quasi-static and dynamic three-point bending tests. The results of the quasi-static testing indicate that the foam filling improves the energy absorption capacity of tubes by 2.23 and 3.9 times for compressive and bending loading conditions, respectively. The dynamic bending tests indicate that both empty tubes and foam filled tubes exhibit a positive strain rate sensitivity. It is further shown that a larger tube wall thickness increases the energy absorption of both empty and foam-filled tubes. Foam-filling further increases the energy absorption capacity and, more importantly, the energy absorption efficiency. The impact of foam filling is more substantial in the case of tubes with lower thickness.
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Nova |
2016 |
Evteev AV, Levchenko EV, Momenzadeh L, Belova IV, Murch GE, 'Insight into lattice thermal impedance via equilibrium molecular dynamics: case study on Al', PHILOSOPHICAL MAGAZINE, 96 596-619 (2016) [C1]
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Nova |
2016 |
Allnatt AR, Paul TR, Belova IV, Murch GE, 'A high accuracy diffusion kinetics formalism for random multicomponent alloys: application to high entropy alloys', Philosophical Magazine, 96 2969-2985 (2016) [C1]
In this paper, a new, lighter, version of the highly accurate Moleko, Allnatt and Allnatt formalism for describing both tracer (self) and collective diffusion kinetics in multicom... [more]
In this paper, a new, lighter, version of the highly accurate Moleko, Allnatt and Allnatt formalism for describing both tracer (self) and collective diffusion kinetics in multicomponent random alloys is presented. Verification of the resulting expressions is performed by means of kinetic Monte Carlo simulation. The accuracy of the new formalism is much higher than that of the combined Manning and Holdsworth and Elliott formalism discussed recently. Using this formalism the possible range of the tracer diffusion ratio of the highest to the lowest atomic component is examined for equiatomic (or near equiatomic) binary, ternary, quaternary and quinary alloys. It is shown that in the random alloy model, the correlation effect is the highest with a reduction of the fastest tracer diffusion by 40¿55%, when moving from two pure metals to their equiatomic binary alloy. By adding the third component (with an intermediate mobility) this effect can be further increased with a possible total reduction of the fastest tracer diffusion by up to 70% (depending on the combinations of mobilities), while adding the fourth component brings this reduction up to 80% and with a possible maximum of up to 85% reduction for the 5-component alloy (again depending on the combinations of mobilities). But the slowest diffusing components are not affected by this. This suggests that kinetics arguments alone are not enough for explaining the sluggish diffusion observed of all atomic components in (equiatomic) high-entropy alloys.
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Nova |
2016 |
Paul TR, Belova IV, Murch GE, 'Random alloy diffusion kinetics for the application to multicomponent alloy systems', Philosophical Magazine, 96 1228-1244 (2016) [C1]
In this paper, extensive Monte Carlo simulation results are reported on tracer and collective diffusion correlation effects in the random ternary alloy, as an example of a multico... [more]
In this paper, extensive Monte Carlo simulation results are reported on tracer and collective diffusion correlation effects in the random ternary alloy, as an example of a multicomponent alloy system. The problem of analytically describing both collective and tracer diffusion kinetics is also addressed for the random multicomponent alloy by application of a combination of the Manning theory and Holdsworth and Elliott theory. It is found that the overall results from the combined theory agree reasonably well with Monte Carlo results. This combined approach is much more accurate than Mannings approach itself and much more manageable than the almost exact, but unfortunately difficult to use, self-consistent theory of Moleko, Allnatt and Allnatt. Some relations between the Onsager phenomenological coefficients and tracer diffusion coefficients are derived and are tested with our Monte Carlo data. Good agreement is found.
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2016 |
Sulong MA, Belova IV, Boccaccini AR, Murch GE, Fiedler T, 'A model of the mechanical degradation of foam replicated scaffolds', JOURNAL OF MATERIALS SCIENCE, 51 3824-3835 (2016) [C1]
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2016 |
Levchenko EV, Evteev AV, Ahmed T, Kromik A, Kozubski R, Belova IV, et al., 'Influence of the interatomic potential on thermotransport in binary liquid alloys: case study on NiAl', Philosophical Magazine, 96 3054-3074 (2016) [C1]
Equilibrium molecular dynamics simulation in conjunction with the Green-Kubo formalism is employed to study the transport properties of a model Ni50Al50 melt with the embedded-ato... [more]
Equilibrium molecular dynamics simulation in conjunction with the Green-Kubo formalism is employed to study the transport properties of a model Ni50Al50 melt with the embedded-atom method potential developed in [G.P. Purja Pun, Y. Mishin, Phil. Mag., 2009, 89, 3245]. The principal objective of the work is to quantitatively characterise and analyse thermotransport in the system, i.e. diffusion driven by a temperature gradient. In addition, direct phenomenological coefficients for mass and thermal transport are also evaluated and analysed in the process. Furthermore, the results obtained are compared with previously published data for a different model of Ni50Al50 melt with an alternative embedded-atom method potential for the alloy as well as with experiment where possible. It is found that both potentials are able to consistently predict both direct transport coefficients over a wide temperature range. However, these two potentials are found to be inconsistent in characterising the cross-coupled heat and mass transport, predicting even different directions (sign) of the heat of thermotransport. The origin of this difference is discussed in the paper in detail.
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2016 |
Sarder U, Evteev AV, Levchenko EV, Kromik A, Belova IV, Murch GE, 'Molecular Dynamics Study of Mass Transport Properties of Liquid Cu-Ag Alloys', Diffusion Foundations, 9 58-72 (2016) [C1]
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2015 |
Sulong MA, Taherishargh M, Belova IV, Murch GE, Fiedler T, 'On the mechanical anisotropy of the compressive properties of aluminium perlite syntactic foam', Computational Materials Science, 109 258-265 (2015) [C1]
Abstract A novel metallic syntactic foam is produced using a counter-gravity infiltration casting method. To this end, expanded perlite particles are combined with an aluminium al... [more]
Abstract A novel metallic syntactic foam is produced using a counter-gravity infiltration casting method. To this end, expanded perlite particles are combined with an aluminium alloy matrix. This enables close control of geometry at a relatively low production cost. The mechanical properties of the material are studied using finite element analysis. Numerical calculation models are generated directly from micro-computed tomography in order to capture their complex internal geometry. For verification purposes, numerical results are compared with experimental measurements of similar samples where available. But in contrast to experimental testing the numerical analysis is non-destructive and hence allows the repeated testing of samples in multiple loading directions. Thus, material anisotropy can be investigated for the first time. To this end, the quasi-elastic gradient, the 1% offset yield stress and the plateau stresses are obtained from virtual compression tests in three perpendicular directions (one coincides with the casting direction). Results indicate a weak anisotropy of the mechanical properties.
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2015 |
Ahmed T, Belova IV, Evteev AV, Levchenko EV, Murch GE, 'Comparison of the Sauer-Freise and Hall Methods for Obtaining Interdiffusion Coefficients in Binary Alloys', Journal of Phase Equilibria and Diffusion, 36 366-374 (2015) [C1]
In the present paper (1) the Hall method (HM) (specifically designed for determining the interdiffusion coefficient at the low and high composition limits of the corresponding int... [more]
In the present paper (1) the Hall method (HM) (specifically designed for determining the interdiffusion coefficient at the low and high composition limits of the corresponding interdiffusion composition profile) is further developed in order to be applied to the whole composition profile resulting in the Extended Hall method (EHM); (2) A comparative study of the HM, EHM, Boltzmann-Matano (BM) and Sauer and Freise (SF) methods is performed using composition profiles generated by computer simulation. The results clearly indicate that the HM/EHM technique is only applicable when the interdiffusion coefficient is constant (i.e. independent of composition) or almost constant at the low composition regions. In all other cases, the BM and SF methods give the best agreement with the input interdiffusion function even at the ends of the composition profiles.
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2015 |
Boccardi E, Belova IV, Murch GE, Boccaccini AR, Fiedler T, 'Oxygen diffusion in marine-derived tissue engineering scaffolds', Journal of Materials Science: Materials in Medicine, 26 (2015) [C1]
This paper addresses the computation of the effective diffusivity in new bioactive glass (BG) based tissue engineering scaffolds. High diffusivities facilitate the supply of oxyge... [more]
This paper addresses the computation of the effective diffusivity in new bioactive glass (BG) based tissue engineering scaffolds. High diffusivities facilitate the supply of oxygen and nutrients to grown tissue as well as the rapid disposal of toxic waste products. The present study addresses required novel types of bone tissue engineering BG scaffolds that are derived from natural marine sponges. Using the foam replication method, the scaffold geometry is defined by the porous structure of Spongia Agaricina and Spongia Lamella. These sponges present the advantage of attaining scaffolds with higher mechanical properties (2¿4¿MPa) due to a decrease in porosity (68¿76¿%). The effective diffusivities of these structures are compared with that of conventional scaffolds based on polyurethane (PU) foam templates, characterised by high porosity (>90¿%) and lower mechanical properties (>0.05¿MPa). Both the spatial and directional variations of diffusivity are investigated. Furthermore, the effect of scaffold decomposition due to immersion in simulated body fluid (SBF) on the diffusivity is addressed. Scaffolds based on natural marine sponges are characterised by lower oxygen diffusivity due to their lower porosity compared with the PU replica foams, which should enable the best oxygen supply to newly formed bone according the numerical results. The oxygen diffusivity of these new BG scaffolds increases over time as a consequence of the degradation in SBF.
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2015 |
Brodacka S, Kozlowski M, Kozubski R, Goyhenex C, Murch GE, 'Chemical ordering phenomena in nanostructured FePt: Monte Carlo simulations', Physical Chemistry Chemical Physics, 17 28394-28406 (2015) [C1]
Free-surface-induced L10 chemical long-range ordering phenomena in a nanolayer, a nanowire and a cubic nanoparticle of FePt were studied by means of Monte Carlo simulations. The s... [more]
Free-surface-induced L10 chemical long-range ordering phenomena in a nanolayer, a nanowire and a cubic nanoparticle of FePt were studied by means of Monte Carlo simulations. The system was modeled with nearest-neighbor and next-nearest-neighbor interatomic pair interactions deduced from ab initio calculations. The generated samples, the dimensionality of which was determined by appropriate periodic boundary conditions imposed upon the generated supercells, were initially either perfectly ordered in the c-variant L10 superstructure ((001)-oriented monatomic planes), or completely disordered in the fcc crystalline structure. Vacancy-mediated creation of equilibrium atomic configurations was modelled by relaxing the systems at temperatures below the 'order-disorder' transition point using the Glauber algorithm implemented with the vacancy mechanism of atomic migration. The (100)-type-surface-induced heterogeneous nucleation of L10-order domains was observed and quantified by means of an original parameterization enabling selective determination of volume fractions of particular L10-variants. Due to the specific competition between the three kinds of (100)-type free surfaces, the initial c-L10 variant long-range order appeared to be the most stable in the cubic nanoparticle. The initially disordered samples were transformed by the creation of a specific L10 domain structure with a mosaic of particular L10-variant domains at the surfaces and almost homogeneous long-range order in the inner volume. The analysis of correlation effects revealed that chemical ordering was initiated at the free surfaces.
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Taherishargh M, Belova IV, Murch GE, Fiedler T, 'Pumice/aluminium syntactic foam', Materials Science and Engineering: A, 635 102-108 (2015) [C1]
A novel filler material is introduced to produce high strength metal-matrix syntactic foam. Packed beds of pumice particles, a low-cost natural porous volcanic glass, with the siz... [more]
A novel filler material is introduced to produce high strength metal-matrix syntactic foam. Packed beds of pumice particles, a low-cost natural porous volcanic glass, with the size range of 2.8-4mm were infiltrated with molten aluminium alloy. The resulting syntactic foams were subjected to microstructural observations and chemical analysis. Furthermore, quasi-static compression testing was applied on heat treated samples. The material strength and the deformation mechanism under compressive loading of the pumice particles and foams were investigated. The results indicate that there is a limited chemical reaction between the particles and matrix. The pumice particles considerably enhance the strength of the foam and result in an average plateau stress of 68.25MPa and specific energy absorption of 24.8MJ/m3. Pumice particles show higher strength in the direction of tubular pores. The mechanical anisotropy of pumice particles is likely to cause a slight variation in the directional properties of the foams.
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2015 |
Evteev AV, Levchenko EV, Momenzadeh L, Sohn Y, Belova IV, Murch GE, 'Molecular dynamics study of phonon-mediated thermal transport in a Ni
The phonon-mediated contribution to the thermal transport properties of liquid NiAl alloy is investigated in detail over a wide temperature range. The calculations are performed i... [more]
The phonon-mediated contribution to the thermal transport properties of liquid NiAl alloy is investigated in detail over a wide temperature range. The calculations are performed in the framework of equilibrium molecular dynamics making use of the Green-Kubo formalism and one of the most reliable embedded-atom method potentials for the intermetallic alloy. The phonon-mediated contribution to the thermal conductivity of the liquid alloy is calculated at equilibrium as well as for the steady state. The relative magnitude of the thermal conductivity decrease induced by the transition to the steady state is estimated to be less than 2% below 2000 K and less than 1% at 3000 and 4000 K. It is also found that the phonon-mediated contribution to the thermal conductivity of the liquid alloy can be accurately estimated (well within 1%) on the basis of an approximation which invokes the straightforwardly accessible microscopic expression for the total heat flux without demanding calculations of the partial enthalpies needed for the precise evolution of the reduced heat flux (pure heat conduction). On the basis of these calculations, the correspondence between the experimentally observed and modelled kinetics of solidification due to a difference in thermal conductivity is discussed.
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2015 |
Fiedler T, Belova IV, Murch GE, 'On the thermal properties of expanded perlite - Metallic syntactic foam', International Journal of Heat and Mass Transfer, 90 1009-1014 (2015) [C1]
Abstract This paper addresses the thermal properties of syntactic metal foam made by embedding expanded perlite particles in A356 aluminium matrix. Lattice Monte Carlo (LMC) analy... [more]
Abstract This paper addresses the thermal properties of syntactic metal foam made by embedding expanded perlite particles in A356 aluminium matrix. Lattice Monte Carlo (LMC) analyses are conducted to determine the thermal characterisation of the foam. For increased accuracy, the complex geometry of the metallic foam is captured by micro-computed tomography imaging. Using the resulting detailed geometric models, the effective thermal conductivity tensor is computed with possible thermal anisotropy taken into consideration. The numerical results are verified by comparison with experimental measurements. To this end, an improved steady-state method is used to correct for thermal contact resistance. Furthermore, the effective heat capacity, average density and thermal diffusivity of perlite - metal syntactic foam are determined.
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2015 |
Belova IV, Sohn YH, Murch GE, 'Measurement of tracer diffusion coefficients in an interdiffusion context for multicomponent alloys', Philosophical Magazine Letters, 95 416-424 (2015) [C1]
A recently developed novel approach of simultaneous analysis of isotope and interdiffusion profiles in binary alloy systems is significantly advanced in order to apply to the case... [more]
A recently developed novel approach of simultaneous analysis of isotope and interdiffusion profiles in binary alloy systems is significantly advanced in order to apply to the case of multicomponent alloy systems. The resulting relations for the tracer or self-diffusion coefficients allow for the avoiding of the explicit solution of the interdiffusion equations. This remarkable result means that in the experimental implementation of this new technique there is no need for multiple diffusion couples. Only two profiles of the same component are necessary for the complete analysis. These can be two different isotopes or just two spatially different parts of the same atomic species. Descriptions of three possible experimental implementations of the novel technique combined with the Sauer-Freise method are discussed. Therefore, the new development is ready to be applied experimentally and can provide valuable insight into otherwise very difficult diffusion investigations into multicomponent alloys including high-entropy alloys.
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2015 |
Levchenko EV, Evteev AV, Momenzadeh L, Belova IV, Murch GE, 'Phonon-mediated heat dissipation in a monatomic lattice: case study on Ni', Philosophical Magazine, (2015) [C1]
The recently introduced analytical model for the heat current autocorrelation function of a crystal with a monatomic lattice [Evteev et al., Phil. Mag. 94 (2014) p. 731 and 94 (20... [more]
The recently introduced analytical model for the heat current autocorrelation function of a crystal with a monatomic lattice [Evteev et al., Phil. Mag. 94 (2014) p. 731 and 94 (2014) p. 3992] is employed in conjunction with the Green¿Kubo formalism to investigate in detail the results of an equilibrium molecular dynamics calculations of the temperature dependence of the lattice thermal conductivity and phonon dynamics in f.c.c. Ni. Only the contribution to the lattice thermal conductivity determined by the phonon¿phonon scattering processes is considered, while the contribution due to phonon¿electron scattering processes is intentionally ignored. Nonetheless, during comparison of our data with experiment an estimation of the second contribution is made. Furthermore, by comparing the results obtained for f.c.c. Ni model to those for other models of elemental crystals with the f.c.c. lattice, we give an estimation of the scaling relations of the lattice thermal conductivity with other lattice properties such as the coefficient of thermal expansion and the bulk modulus. Moreover, within the framework of linear response theory and the fluctuation-dissipation theorem, we extend our analysis in this paper into the frequency domain to predict the power spectra of equilibrium fluctuations associated with the phonon-mediated heat dissipation in a monatomic lattice. The practical importance of the analytical treatment lies in the fact that it has the potential to be used in the future to efficiently decode the generic information on the lattice thermal conductivity and phonon dynamics from a power spectrum of the acoustic excitations in a monatomic crystal measured by a spectroscopic technique in the frequency range of about 1¿20¿THz.
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Taherishargh M, Sulong MA, Belova IV, Murch GE, Fiedler T, 'On the particle size effect in expanded perlite aluminium syntactic foam', Materials and Design, 66 294-303 (2015) [C1]
Packed beds of expanded perlite (EP) particles with three different size ranges (1-1.4, 2-2.8, and 4-5.6. mm) have been infiltrated with molten Al to produce EP/A356 Al syntactic ... [more]
Packed beds of expanded perlite (EP) particles with three different size ranges (1-1.4, 2-2.8, and 4-5.6. mm) have been infiltrated with molten Al to produce EP/A356 Al syntactic foam. A T6 heat treatment was applied to the foams. The effects of EP particle size on microstructural, geometrical, and mechanical properties of the foams were investigated. The EP particle size determines the number of cells across the sample diameter (7-25). It also influences the microstructural characteristics of the cell-wall alloy and the homogeneity of the cell-wall geometry. Enhanced microstructural characteristics and a greater geometrical homogeneity of the cell-wall in the case of smaller EP particles result in superior mechanical properties. The compressive deformation becomes more uniform by decreasing the EP particle size resulting in smoother and steeper stress-strain curves. As a result, these foams exhibit higher plateau stresses and improved energy absorption. The number of cells across the sample diameter does not have a significant effect on the mechanical properties of the samples considered.
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2015 |
Evteev AV, Momenzadeh L, Levchenko EV, Belova IV, Murch GE, 'Vibrational contribution to thermal transport in liquid cooper: Equilibrium molecular dynamics study', Computational Materials Science, 96 229-236 (2015) [C1]
The vibrational contribution to the thermal transport properties of liquid Cu is investigated in detail in the temperature range 1300-1800 K. The calculations are performed in the... [more]
The vibrational contribution to the thermal transport properties of liquid Cu is investigated in detail in the temperature range 1300-1800 K. The calculations are performed in the framework of equilibrium molecular dynamics making use of the Green-Kubo formalism and one of the most reliable embedded-atom method potentials for Cu. It is found that the temporal decay of the heat current autocorrelation function of the liquid Cu model can be described by a single exponential function, which is characterized in the studied temperature range by a constant value of the heat flux relaxation time of about 0.059 ps. The vibrational thermal conductivity of the liquid Cu model slightly decreases with temperature from about 1.1 W/(mK) at 1300 K to about 1 W/(mK) at 1800 K. Near the melting temperature it is about 30% lower than the vibrational thermal conductivity of the f.c.c Cu model. The calculated thermal diffusivity of the liquid Cu model is demonstrated to retain a constant value of about 2.7 × 10-7 m2/s in the studied temperature range, which is about two orders of magnitude higher than the atomic diffusivity in the model at the melting temperature. The vibrational contribution to the total thermal conductivity of liquid Cu is found to slightly decrease with temperature, being estimated as about 0.7-0.5% in the temperature range of 1400-1800 K. Furthermore, the applicability of some simple theoretical treatments of vibrational thermal transport in liquid Cu is discussed.
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2015 |
Waygood J, Murch GE, Fiedler T, 'Directional and temporal variation of the mechanical properties of robocast scaffold during resorption', Journal of Materials Science: Materials in Medicine, 26 (2015) [C1]
This paper addresses the mechanical behavior of robocast PCL-Bioglass<sup>®</sup> scaffolds. These structures can be used as 3rd generation implants in tissue engineer... [more]
This paper addresses the mechanical behavior of robocast PCL-Bioglass<sup>®</sup> scaffolds. These structures can be used as 3rd generation implants in tissue engineering to support the regrowth of damaged tissue, in particular bone. After successful tissue regeneration the scaffolds slowly dissolve leaving no foreign material permanently inside the body. However, to avoid mechanical separation from surrounding tissue they must exhibit similar mechanical properties. The present study introduces a detailed numerical study focusing on the determination of effective mechanical material properties, their anisotropy, and mechanical degradation due to scaffold resorption. In order to accurately capture the complex scaffold geometry, micro-computed tomography scans of actual samples are conducted. The resulting three-dimensional data are directly converted into finite element calculation models. Numerical compressive tests of these unmodified models are repeated for three perpendicular directions to investigate mechanical anisotropy, after which the effect of scaffold degradation due to exposure to body fluid is simulated. To this end, two different resorption models, namely surface erosion and bulk degradation, are applied to the micro-computed tomography data. The modified geometry data are then converted into calculation models and numerical compression tests then allow the prediction of the mechanical properties of partially resorbed scaffolds.
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2015 |
Fiedler T, Videira AC, Bártolo P, Strauch M, Murch GE, Ferreira JMF, 'On the mechanical properties of PLC-bioactive glass scaffolds fabricated via BioExtrusion', Materials Science and Engineering C, 57 288-293 (2015) [C1]
Abstract This paper addresses the mechanical characterization of polycaprolactone (PCL)-bioglass (FastOs®BG) composites and scaffolds intended for use in tissue engineering. Tissu... [more]
Abstract This paper addresses the mechanical characterization of polycaprolactone (PCL)-bioglass (FastOs®BG) composites and scaffolds intended for use in tissue engineering. Tissue engineering scaffolds support the self-healing mechanism of the human body and promote the regrowth of damaged tissue. These implants can dissolve after successful tissue regeneration minimising the immune reaction and the need for revision surgery. However, their mechanical properties should match surrounding tissue in order to avoid strain concentration and possible separation at the interface. Therefore, an extensive experimental testing programme of this advanced material using uni-axial compressive testing was conducted. Tests were performed at low strain rates corresponding to quasi-static loading conditions. The initial elastic gradient, plateau stress and densification strain were obtained. Tested specimens varied according to their average density and material composition. In total, four groups of solid and robocast porous PCL samples containing 0, 20, 30, and 35% bioglass, respectively were tested. The addition of bioglass was found to slightly decrease the initial elastic gradient and the plateau stress of the biomaterial scaffolds.
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2015 |
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Two-fluid nature of phonon heat conduction in a monatomic lattice', Philosophical Magazine, 95 2571-2595 (2015) [C1]
The thermal resistance of a crystal lattice with a monatomic unit cell due to three-phonon scattering processes is investigated in detail theoretically. A general expression for t... [more]
The thermal resistance of a crystal lattice with a monatomic unit cell due to three-phonon scattering processes is investigated in detail theoretically. A general expression for the lattice thermal conductivity is derived from a combined analysis based on: (i) the Boltzmann equation and (ii) data on the heat current autocorrelation function obtained via molecular dynamics simulations in conjunction with the Green-Kubo formalism. It is argued that the phonon gas in a monatomic lattice conducts heat as if it consisted of two distinct parts (two 'thermal fluids'), so that the lattice thermal conductivity can be decomposed into contributions from these two parts. The origin of the behaviour of the phonon gas, which is explored in the present work, is due to an intrinsic interplay between Umklapp and normal three-phonon scattering processes. New insight into the nature of the lattice thermal conductivity is demonstrated and the results of the present work are in agreement with previous studies in this area.
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2014 |
Kulkarni NS, Bruce Warmack RJ, Radhakrishnan B, Hunter JL, Sohn Y, Coffey KR, et al., 'Overview of SIMS-Based Experimental Studies of Tracer Diffusion in Solids and Application to Mg Self-Diffusion', Journal of Phase Equilibria and Diffusion, 35 762-778 (2014) [C1]
Tracer diffusivities provide the most fundamental information on diffusion in materials, and are the foundation of robust diffusion databases that enable the use of the Onsager ph... [more]
Tracer diffusivities provide the most fundamental information on diffusion in materials, and are the foundation of robust diffusion databases that enable the use of the Onsager phenomenological formalism with no major assumptions. Compared to traditional radiotracer techniques that utilize radioactive isotopes, the secondary ion mass spectrometry (SIMS)-based thin-film technique for tracer diffusion is based on the use of enriched stable isotopes that can be accurately profiled using SIMS. An overview of the thin-film method for tracer diffusion studies using stable isotopes is provided. Experimental procedures and techniques for the measurement of tracer diffusion coefficients are presented for pure magnesium, which presents some unique challenges due to the ease of oxidation. The development of a modified Shewmon-Rhines diffusion capsule for annealing Mg and an ultra-high vacuum system for sputter deposition of Mg isotopes are discussed. Optimized conditions for accurate SIMS depth profiling in polycrystalline Mg are provided. An automated procedure for correction of heat-up and cool-down times during tracer diffusion annealing is discussed. The non-linear fitting of a SIMS depth profile data using the thin-film Gaussian solution to obtain the tracer diffusivity along with the background tracer concentration and tracer film thickness is demonstrated. An Arrhenius fit of the Mg self-diffusion data obtained using the low-temperature SIMS measurements from this study and the high-temperature radiotracer measurements of Shewmon and Rhines (Trans. AIME 250:1021-1025, 1954) was found to be a good representation of both types of diffusion data over a broad range of temperatures between 250 and 627¿°C (523 and 900¿K).
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2014 |
Nowotny J, Atanacio AJ, Bak T, Belova IV, Fiechter S, Ikuma Y, et al., 'Photosensitive oxide semiconductors for solar hydrogen fuel and water disinfection', International Materials Reviews, 59 449-478 (2014) [C1]
Hydrogen is expected to become a commonly used energy carrier on the global scale in the near future. However, hydrogen as a fuel is environmentally friendly only when generated f... [more]
Hydrogen is expected to become a commonly used energy carrier on the global scale in the near future. However, hydrogen as a fuel is environmentally friendly only when generated from water using renewable energy, such as solar energy. Therefore, intensive research aims to develop a new generation of solar materials, which may be used for the production of hydrogen fuel from water using solar energy. The highly promising candidates for solar energy conversion are photosensitive oxide semiconductors (POSs), particularly the TiO2-based semiconductors, which may be used for converting solar energy into the chemical energy required for hydrogen generation from water, as well as water purification (removal of microbial agents and toxic contaminants from water). The present work considers an R&D strategy for developing TiO2- based systems capable of converting solar energy into the chemical energy via water oxidation. The effect of surface versus bulk semiconducting properties on the performance of POSs is considered in terms of partial and total water oxidation. The progress requires modification of the key performance-related properties (KPPs) in order to enhance the light-induced reactivity of the POSs with water. The most recent approach in the development of POSs with enhanced performance is deposition of metallic islets of different size and shape in order to induce a plasmonic effect. The development of high-performance POSs can be achieved through a multidisciplinary approach. It is shown that defect disorder has a critical effect on the light-induced reactivity of POSs and the solar energy conversion. Therefore, defect engineering may be applied in the development of high-performance POSs. This work considers the hurdles in the development of high-performance POSs for specific applications and formulates the key questions that must be addressed to overcome these hurdles. The concepts developed for TiO2may be expanded for other metal oxides.
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2014 |
Fiedler T, Sulong MA, Vesenjak M, Higa Y, Belova IV, Oechsner A, Murch GE, 'Determination of the thermal conductivity of periodic APM foam models', INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 73 826-833 (2014) [C1]
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2014 |
Allnatt AR, Belova IV, Murch GE, 'Diffusion kinetics in dilute binary alloys with the h.c.p. crystal structure', Philosophical Magazine, 94 2487-2504 (2014) [C1]
In this paper, an extended version of the matrix method is derived in order to address diffusion kinetics for the full anisotropic three-dimensional h.c.p. structure. It is shown ... [more]
In this paper, an extended version of the matrix method is derived in order to address diffusion kinetics for the full anisotropic three-dimensional h.c.p. structure. It is shown that the diffusion anisotropy can be properly addressed with a model of 13 atom-vacancy frequencies which is an extended version of the well-known 5-frequency model for the f.c.c. lattice. Both tracer and phenomenological diffusion coefficients are calculated using this new approach. Extended Monte Carlo simulations are performed in order to cross-check some of the results of the matrix method. Applications of the proposed model to experimental diffusion data are discussed. © 2014 Taylor & Francis.
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2014 |
Fiedler T, Fisher M, Roether JA, Belova IV, Samtleben T, Bernthaler T, et al., 'Strengthening mechanism of PDLLA coated titania foam', Mechanics of Materials, 69 35-40 (2014) [C1]
This paper addresses the numerical analysis of the mechanical properties of titania foam intended for use in tissue engineering scaffolds. Special focus is given to a PDLLA coatin... [more]
This paper addresses the numerical analysis of the mechanical properties of titania foam intended for use in tissue engineering scaffolds. Special focus is given to a PDLLA coating that has been shown to distinctly increase the mechanical strength of the scaffold. Micro-computed tomography (µCT) data of a real scaffold are obtained and converted into numerical calculation models. Finite element simulations are performed alternately with and without the PDLLA coating. In addition, a strut model containing a single micro-crack is analysed. Numerical results indicate that filling the crack with PDLLA significantly increases the strength of the strut by attenuating stress concentrations. © 2013 Elsevier Ltd. All rights reserved.
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2014 |
Nowotny J, Bak T, Chu D, Fiechter S, Murch GE, Veziroglu TN, 'Sustainable practices: Solar hydrogen fuel and education program on sustainable energy systems', International Journal of Hydrogen Energy, (2014) [C1]
Owing to the increasingly apparent climate change, it becomes imperative to use renewable energy in the production of fuel that is environmentally friendly. At the same time, ther... [more]
Owing to the increasingly apparent climate change, it becomes imperative to use renewable energy in the production of fuel that is environmentally friendly. At the same time, there is a need to introduce the related education programs to develop the skills of the technical staff working at the front line of rapidly developing renewable energy technologies. Hydrogen is expected to be the fuel in the near future. At present hydrogen fuel is mainly produced using steam reforming of methane (SRM). However, hydrogen generation using the SRM results in emission of greenhouse gases and climate change. Therefore, there is a common consensus that the SRM technology will soon be challenged by the technologies of solar hydrogen generation using photoelectrochemical cells (PEC). However, the PEC technology will be the ultimate winner only if the effects related to climate change and pollution are fully monetised. While such radical development is difficult for implementation due to economic reasons, the increasingly urgent need to reduce climate change dictates the need to increase competitiveness of the PEC method. This imposes the need to increase the efficiency of the solar energy conversion and reduce the costs of the related raw materials and devices. The development of renewable energy-related technologies, such as those related to solar hydrogen, imposes the need to introduce education programs in order to train technical and research staff working at the front line of rapidly developing sustainable energy systems. The present work considers such programs addressing a range of energy-related topics, such as hydrogen energy, electrochemical energy, photoelectrochemical energy and alternative renewable energy as well as industrial ecology and energy policy. It is concluded that implementation of these programs is urgently needed in order to protect the environment through sustainable development. © 2014 Hydrogen Energy Publications, LLC.
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2014 |
Sulong MA, Vesenjak M, Belova IV, Murch GE, Fiedler T, 'Compressive properties of Advanced Pore Morphology (APM) foam elements', MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 607 498-504 (2014) [C1]
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2014 |
Taherishargh M, Belova IV, Murch GE, Fiedler T, 'Low-density expanded perlite-aluminium syntactic foam', Materials Science and Engineering: A, 604 127-134 (2014) [C1]
This paper addresses an innovative syntactic foam (SF) formed by counter-gravity infiltration of a packed bed of low-cost expanded perlite (EP) particles with molten A356 aluminiu... [more]
This paper addresses an innovative syntactic foam (SF) formed by counter-gravity infiltration of a packed bed of low-cost expanded perlite (EP) particles with molten A356 aluminium. The uniform distribution of EP particles in foams causes an even density throughout the height. Due to the low density (~0.18g/cm3) of EP, the average density of these foams is only 1.05g/cm3 which is considerably lower than most studied SFs. Owing to the high porosity of the filler material (~94%), the total porosity of the new foam reaches 61%. Microstructural observations reveal no sign of damage or unintended EP particle infiltration. EP shows a good wettability whilst essentially no reaction occurs at the EP-metal interface. Under compression, EP/A356 syntactic foam shows stress-strain curves consisting of elastic, plateau and densification regions. On account of its consistent plateau stress (average value 30.8MPa), large densification strain (almost 60%), and high energy absorption efficiency (88%) EP/A356 syntactic foam is an effective energy absorber. © 2014 Elsevier B.V.
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2014 |
Fiedler T, Belova IV, Rawson A, Murch GE, 'Optimized Lattice Monte Carlo for thermal analysis of composites', Computational Materials Science, 95 207-212 (2014) [C1]
This paper addresses the use of the Lattice Monte Carlo method for the thermal characterization of composite materials. An optimized approach that minimizes computational time is ... [more]
This paper addresses the use of the Lattice Monte Carlo method for the thermal characterization of composite materials. An optimized approach that minimizes computational time is presented. The key aspect of the approach is the avoidance of the need to model the local thermal inertia. A combined finite element and Lattice Monte Carlo analysis is conducted on a model composite for a formal verification of the effective thermal diffusivity and conductivity calculated by the optimized Lattice Monte Carlo method. The effective thermal inertia is calculated separately by making use of the energy conservation law. © 2014 Elsevier Ltd. All rights reserved.
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Fiedler T, Belova IV, Murch GE, Poologasundarampillai G, Jones JR, Roether JA, Boccaccini AR, 'A comparative study of oxygen diffusion in tissue engineering scaffolds', Journal of Materials Science: Materials in Medicine, 25 2573-2578 (2014) [C1]
Tissue engineering scaffolds are designed to support tissue self-healing within physiological environments by promoting the attachment, growth and differentiation of relevant cell... [more]
Tissue engineering scaffolds are designed to support tissue self-healing within physiological environments by promoting the attachment, growth and differentiation of relevant cells. Newly formed tissue must be supplied with sufficient levels of oxygen to prevent necrosis. Oxygen diffusion is the major transport mechanism before vascularization is completed and oxygen is predominantly supplied via blood vessels. The present study compares different designs for scaffolds in the context of their oxygen diffusion ability. In all cases, oxygen diffusion is confined to the scaffold pores that are assumed to be completely occupied by newly formed tissue. The solid phase of the scaffolds acts as diffusion barrier that locally inhibits oxygen diffusion, i.e. no oxygen passes through the scaffold material. As a result, the oxygen diffusivity is determined by the scaffold porosity and pore architecture. Lattice Monte Carlo simulations are performed to compare the normalized oxygen diffusivities in scaffolds obtained by the foam replication (FR) method, robocasting and sol¿gel foaming. Scaffolds made by the FR method were found to have the highest oxygen diffusivity due to their high porosity and interconnected pores. These structures enable the best oxygen supply for newly formed tissue among the scaffold types considered according to the present numerical predictions.
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2014 |
Taherishargh M, Belova IV, Murch GE, Fiedler T, 'On the mechanical properties of heat-treated expanded perlite-aluminium syntactic foam', MATERIALS & DESIGN, 63 375-383 (2014) [C1]
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2014 |
Sowa P, Biborski A, Kozubski R, Levchenko EV, Evteev AV, Belova IV, Murch GE, 'Semigrand Canonical and Kinetic Monte Carlo simulations of binary B2-ordered nano-films with triple defects', Intermetallics, 55 40-48 (2014) [C1]
Equilibrium atomic configurations and the kinetics of "order- order" and surface segregation processes in B2-ordering stoichiometric A-50 at.%B binary thin films are inv... [more]
Equilibrium atomic configurations and the kinetics of "order- order" and surface segregation processes in B2-ordering stoichiometric A-50 at.%B binary thin films are investigated by means of Semigrand Canonical Monte Carlo (SGCMC) and Kinetic Monte Carlo (KMC) simulations. The (100)-oriented films are modeled with an Ising-type Hamiltonian with previously evaluated pair-interaction energy parameters yielding the effect of "triple-defect disordering". The SGCMC simulations provide equilibrium vacancy concentration and atomic configuration in the films with B-atom termination of both free surfaces achieved at high temperatures by the generation of an antiphase boundary. Despite strong vacancy surface segregation, the thermodynamic activation energy for their formation inside the films is the same as in the bulk material. KMC simulations implemented with the SGCMC-determined equilibrium vacancy concentration reveal very slow relaxation of the films towards equilibrium configuration. The B-termination of the (100) free surfaces is produced by A-atom diffusion inwards into the films mediated by vacancies segregating on surfaces. © 2014 Elsevier Ltd. All rights reserved.
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Evteev AV, Levchenko EV, Belova IV, Kozubski R, Liu ZK, Murch GE, 'Thermotransport in binary system: Case study on Ni
The formalism of thermotransport in a binary system is analysed. Focus is put on a detailed consideration of the heat of transport parameter characterizing diffusion driven by a t... [more]
The formalism of thermotransport in a binary system is analysed. Focus is put on a detailed consideration of the heat of transport parameter characterizing diffusion driven by a temperature gradient. We introduce the reduced heat of transport parameter, which characterizes part of the interdiffusion flux that is proportional to the temperature gradient. In an isothermal system represents the reduced heat flow (pure heat conduction) consequent upon unit interdiffusion flux. It is demonstrated that is independent of reference frame and is useful in a practical way for direct comparison of simulation and experimental data from different sources obtained in different reference frames. In the case study of the liquid Ni50Al50 alloy, we use equilibrium molecular dynamics simulations in conjunction with the Green-Kubo formalism to evaluate the heat transport properties of the model within the temperature range of 1500-4000 K. Our results predict that in the presence of a temperature gradient Ni tends to diffuse from the cold end to the hot end whilst Al tends to diffuse from the hot end to the cold end.
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Belova IV, Kulkarni NS, Sohn YH, Murch GE, 'Simultaneous tracer diffusion and interdiffusion in a sandwich-type configuration to provide the composition dependence of the tracer diffusion coefficients', Philosophical Magazine, 94 3560-3573 (2014) [C1]
In this paper, a new formalism of a combined tracer and interdiffusion experiment for a binary interdiffusion couple is developed. The analysis requires an interdiffusion couple t... [more]
In this paper, a new formalism of a combined tracer and interdiffusion experiment for a binary interdiffusion couple is developed. The analysis requires an interdiffusion couple that initially contains a thin layer of tracers of one or both of the constituent elements at the original interface of the couple (sandwich interdiffusion experiment). This type of interdiffusion experiment was first performed in 1958 by J.R. Manning. The theoretical analysis presented in this paper is based on a newly developed phenomenological theory of isotopic interdiffusion combined with the Boltzmann-Matano formalism. This new analysis now provides the means to obtain the composition dependent interdiffusion coefficient and tracer diffusion coefficients simultaneously from analysis of the interdiffusion and tracer profiles in a single sandwich interdiffusion experiment. The new analysis is successfully applied to the results of Mannings original sandwich interdiffusion experiment in the Ag-Cd system (six couples in total) and is validated with an independent determination of the Ag and Cd tracer diffusion coefficients by Schoen using the conventional thin film technique. Suggestions for further development of the sandwich interdiffusion experiment and analysis to the case of multicomponent alloys are provided.
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2014 |
Öchsner A, Murch GE, Shokuhfar A, Delgado JMPQ, 'Preface', Defect and Diffusion Forum, 353 (2014) [C3] |
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2014 |
Fiedler T, Sulong MA, Mathier V, Belova IV, Younger C, Murch GE, 'Mechanical properties of aluminium foam derived from infiltration casting of salt dough', Computational Materials Science, 81 246-248 (2014) [C1]
This paper addresses the mechanical properties of Corevo® aluminium foam. The effective Young's modulus, Poisson's ratio, and material yield stress are determined. To th... [more]
This paper addresses the mechanical properties of Corevo® aluminium foam. The effective Young's modulus, Poisson's ratio, and material yield stress are determined. To this end, samples are tested using uni-axial compressive testing. In addition, micro-computed tomography data of the complex material geometry are obtained and converted into finite element calculation models. The numerical analysis further enables the testing of mechanical material anisotropy and plastic deformation within the material's meso-structure. © 2013 Elsevier B.V. All rights reserved.
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Evteev AV, Momenzadeh L, Levchenko EV, Belova IV, Murch GE, 'Molecular dynamics prediction of phonon-mediated thermal conductivity of f.c.c. Cu', Philosophical Magazine, 94 731-751 (2014) [C1]
The phonon-mediated thermal conductivity of f.c.c. Cu is investigated in detail in the temperature range 40-1300 K. The calculations are performed in the framework of equilibrium ... [more]
The phonon-mediated thermal conductivity of f.c.c. Cu is investigated in detail in the temperature range 40-1300 K. The calculations are performed in the framework of equilibrium molecular dynamics making use of the Green-Kubo formalism and one of the most reliable embedded-atom method potentials for Cu. It is found that the temporal decay of the heat current autocorrelation function (HCACF) of the Cu model at low and intermediate temperatures demonstrate a more complex behaviour than the two-stage decay observed previously for the f.c.c. Ar model. After the first stage of decay, it demonstrates a peak in the temperature range 40-800 K. A decomposition model of the HCACF is introduced. In the framework of that model we demonstrate that a classical description of the phonon thermal transport in the Cu model can be used down to around one quarter of the Debye temperature (about 90 K). Also, we find that above 300 K the thermal conductivity of the Cu model varies with temperature more rapidly than, following an exponent close to -1.4 in agreement with previous calculations on the Ar model. Phonon thermal conductivity of Cu is found to be about one order of magnitude higher than Ar. The phonon contribution to the total thermal conductivity of Cu can be estimated to be about 0.5% at 1300 K and about 10% at 90 K. © 2013 © 2013 Taylor & Francis.
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Evteev AV, Momenzadeh L, Levchenko EV, Belova IV, Murch GE, 'Decomposition model for phonon thermal conductivity of a monatomic lattice', Philosophical Magazine, 94 3992-4014 (2014) [C1]
An analytical treatment of decomposition of the phonon thermal conductivity of a crystal with a monatomic unit cell is developed on the basis of a two-stage decay of the heat curr... [more]
An analytical treatment of decomposition of the phonon thermal conductivity of a crystal with a monatomic unit cell is developed on the basis of a two-stage decay of the heat current autocorrelation function observed in molecular dynamics simulations. It is demonstrated that the contributions from the acoustic short-and long-range phonon modes to the total phonon thermal conductivity can be presented in the form of simple kinetic formulas, consisting of products of the heat capacity and the average relaxation time of the considered phonon modes as well as the square of the average phonon velocity. On the basis of molecular dynamics calculations of the heat current autocorrelation function, this treatment allows for a self-consistent numerical evaluation of the aforementioned variables. In addition, the presented analysis allows, within the Debye approximation, for the identification of the temperature range where classical molecular dynamics simulations can be employed for the prediction of phonon thermal transport properties. As a case example, Cu is considered.
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2014 |
Kulkarni NS, Warmack RJB, Radhakrishnan B, Hunter JL, Sohn Y, Coffey KR, et al., 'Overview of SIMS-Based Experimental Studies of Tracer Diffusion in Solids and Application to Mg Self-Diffusion (vol 35, pg 762, 2014)', JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, 35 779-779 (2014)
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2014 |
Sulong MA, Mathier V, Fiedler T, Belova IV, Murch GE, 'Compressive properties of corevo® foam under uni-axial loading based on experimental and numerical analysis', Applied Mechanics and Materials, 597 121-126 (2014) [E1]
This paper reports on an investigation of the compressive properties of Corevo® foam. Corevo® foam is a cellular metal manufactured by the infiltration casting of salt dough with ... [more]
This paper reports on an investigation of the compressive properties of Corevo® foam. Corevo® foam is a cellular metal manufactured by the infiltration casting of salt dough with aluminium. Corevo® foam samples with different porosities are tested by using quasi-static compression loading. Their mechanical properties (i. e.: effective Young's modulus, Poisson's ratio, initial yield stress and material yield stress) are then compared to reveal the importance of the density difference. In addition, three-dimensional finite element analysis is performed on models generated from micro-computed tomography (µCT). The results of two different pore sizes are obtained and compared in the scope of this work. These numerical results are verified by comparison with the experimental analysis. Sound agreement is found. Numerical analysis in this work also includes the investigation of the mechanical material anisotropy and plastic deformation. © (2014) Trans Tech Publications, Switzerland.
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2014 |
Öchsner A, Belova IV, Murch GE, 'Preface', Journal of Nano Research, 26 (2014) [C3]
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2014 |
Oechsner A, Belova IV, Murch GE, 'Preface', JOURNAL OF NANO RESEARCH, 29 (2014) [C3]
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2014 |
Murch GE, Evteev AV, Levchenko EV, Belova IV, Liu Z-K, Kozubski R, 'Theoretical study of the heat of transport in a liquid Ni50Al50 alloy: Green-Kubo approach', Diffusion Foundations, 2 159-189 (2014) [C1]
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2013 |
Fiedler T, Richards HS, Belova IV, Oechsner A, Murch GE, 'Experimental analysis on the thermal anisotropy of syntactic hollow sphere structures', EXPERIMENTAL THERMAL AND FLUID SCIENCE, 44 637-641 (2013) [C1]
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2013 |
Veyhl C, Fiedler T, Jehring U, Andersen O, Bernthaler T, Belova IV, Murch GE, 'On the mechanical properties of sintered metallic fibre structures', MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 562 83-88 (2013) [C1]
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2013 |
Fiedler T, Veyhl C, Belova IV, Bernthaler T, Heine B, Murch GE, 'Mechanical properties and micro-deformation of sintered metallic hollow sphere structure', COMPUTATIONAL MATERIALS SCIENCE, 74 143-147 (2013) [C1]
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2013 |
Levchenko EV, Evteev AV, Lorscheider T, Belova IV, Murch GE, 'Molecular dynamics simulation of alloying in an Al-coated Ti nanoparticle', Computational Materials Science, 79 316-325 (2013) [C1]
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2013 |
Levchenko EV, Evteev AV, Yavari AR, Louzguine-Luzgin DV, Belova IV, Murch GE, 'A structural model for surface-enhanced stabilization in some metallic glass formers', PHILOSOPHICAL MAGAZINE LETTERS, 93 50-57 (2013) [C1]
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2013 |
Ochsner A, Belova I, Murch G, 'Preface: Defect and Diffusion Forum V.336', Defect and Diffusion Forum, 336 1-1 (2013) [C3]
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Nova |
2013 |
Öchsner A, Murch GE, Shokuhfar A, Delgado JMPQ, 'Preface', Defect and Diffusion Forum, 334-335 (2013) [C3] |
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2013 |
Momenzadeh L, Evteev AV, Levchenko EV, Belova IV, Murch GE, Sohn Y, 'Phonon thermal conductivity of f.c.c. Cu by molecular dynamics simulation', Defect and Diffusion Forum, 336 169-184 (2013) [C1]
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2013 |
Belova IV, Murch GE, 'Interdiffusion in Intermetallics', METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 44A 4417-4421 (2013) [C3]
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2013 |
Fiedler T, Loosemore J, Belova IV, Murch GE, 'A comparative study of heat sink composites for temperature stabilisation', APPLIED THERMAL ENGINEERING, 58 314-320 (2013) [C1]
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2013 |
Belova IV, Kulkarni NS, Sohn YH, Murch GE, 'Simultaneous measurement of tracer and interdiffusion coefficients: an isotopic phenomenological diffusion formalism for the binary alloy', PHILOSOPHICAL MAGAZINE, 93 3515-3526 (2013) [C1]
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2013 |
Sowa P, Kozubski R, Biborski A, Levchenko EV, Evteev AV, Belova IV, et al., 'Self-diffusion and order-order kinetics in B2-ordering AB binary systems with a tendency for triple-defect formation: Monte Carlo simulation', Philosophical Magazine, 93 1987-1998 (2013) [C1]
Self-diffusion of component atoms and order-order relaxations in a B2-ordering binary system AB showing a tendency for triple-defect formation were consistently simulated by means... [more]
Self-diffusion of component atoms and order-order relaxations in a B2-ordering binary system AB showing a tendency for triple-defect formation were consistently simulated by means of two Monte Carlo techniques. In view of a strict correlation between antisite-defect and vacancy concentrations the Kinetic Monte Carlo (KMC) simulations were implemented with a temperature-dependent vacancy concentration determined by means of Semi-Grand Canonical Monte Carlo (SGCMC) simulations. The Ising model of the system was completed with local-configuration-dependent saddle-point energy parameters related to vacancy mediated atomic jumps. The simulations elucidated the atomistic origin of the experimentally observed low rate of order-order relaxations in NiAl, as well as reproduced the experimental relation between the activation energies for order-order kinetics and Ni self-diffusion in NiAl. Higher value of the deduced activation energy for atomic migration with respect to the effective energy barriers related to individual atomic jumps indicated their high correlation. © 2013 Taylor & Francis Group, LLC.
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2013 |
Balucan RD, Dlugogorski BZ, Kennedy EM, Belova IV, Murch GE, 'Energy cost of heat activating serpentinites for CO2 storage by mineralisation', INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL, 17 225-239 (2013) [C1]
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2012 |
Fiedler T, Belova IV, Murch GE, 'Critical analysis of the experimental determination of the thermal resistance of metal foams', International Journal of Heat and Mass Transfer, 55 4415-4420 (2012) [C1]
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Nova |
2012 |
Veyhl C, Fiedler T, Andersen O, Meinert J, Bernthaler T, Belova IV, Murch GE, 'On the thermal conductivity of sintered metallic fibre structures', International Journal of Heat and Mass Transfer, 55 2440-2448 (2012) [C1]
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Nova |
2012 |
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Molecular dynamics simulation of surface segregation, diffusion and reaction phenomena in equiatomic Ni-Al systems', Physics of Metals and Metallography, 113 1202-1243 (2012) [C1]
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2012 |
Veyhl C, Fiedler T, Herzig T, Ochsner A, Bernthaler T, Belova IV, Murch GE, 'Thermal Conductivity Computations of Sintered Hollow Sphere Structures', POROUS METALS AND METALLIC FOAMS, METFOAM 2011, 347-354 (2012) [C1]
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2012 |
Fiedler T, Belova IV, Murch GE, Roether JA, Boccaccini AR, 'Tailoring elastic properties of PLGA/TiO2 biomaterials', Computational Materials Science, 61 283-286 (2012) [C1]
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2012 |
Hossain MF, Evteev AV, Belova IV, Nowotny J, Murch GE, 'First-principles calculations of a corrugated anatase TiO2 surface', Computational Materials Science, 51 78-82 (2012) [C1]
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Nova |
2012 |
Levchenko EV, Evteev AV, Loewisch G, Belova IV, Murch GE, 'Molecular dynamics simulation of alloying in a Ti-coated Al nanoparticle', Intermetallics, 22 193-202 (2012) [C1]
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Nova |
2012 |
Öchsner A, Murch G, 'Preface', Defect and Diffusion Forum, 322 (2012) |
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2012 |
Mehrer H, Schaefer H-E, Belova IV, Murch GE, 'Molybdenum disilicide: Diffusion, defects, diffusion correlation, and creep', Defect and Diffusion Forum, 322 107-128 (2012) [C1]
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Nova |
2012 |
Ochsner A, Murch GE, 'Recent advances in mass transport in materials: Special topic volume with invited peer review papers only', Defect and Diffusion Forum, 322 v (2012) [C6] |
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2012 |
Fiedler T, Belova IV, Murch GE, 'u-CT-based finite element analysis on imperfections in open-celled metal foam: Mechanical properties', Scripta Materialia, 67 455-458 (2012) [C1]
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2012 |
Fiedler T, Veyhl C, Belova IV, Tane M, Nakajima H, Bernthaler T, et al., 'On the anisotropy of lotus-type porous copper', Advanced Engineering Materials, 14 144-152 (2012) [C1]
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2012 |
Belova IV, Fiedler T, Kulkarni N, Murch GE, 'The Harrison diffusion kinetics regimes in solute grain boundary diffusion', Philosophical Magazine, 92 1748-1763 (2012) [C1]
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2012 |
Levchenko EV, Evteev AV, Hossain MF, Belova IV, Murch GE, 'Structural stability and energy of a Pd2Ni Nanofilm: Ab initio calculations', Journal of Nanoscience and Nanotechnology, 12 8205-8210 (2012) [C1]
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2012 |
Hossain MF, Evteev AV, Belova IV, Nowotny J, Murch GE, 'Structural, electronic and optical properties of titania nanotubes', Advances in Applied Ceramics, 111 72-93 (2012) [C1]
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2012 |
Hossain FM, Evteev AV, Belova IV, Nowotny J, Murch GE, 'Structural, electronic and optical properties of titania nanotubes', Energy Materials: Materials Science and Engineering for Energy Systems, 7 72-93 (2012) [C3]
This review paper describes primarily recent theoretical calculations with some supporting experimental findings on titania nanotubes. Nanotubes with different types and sizes are... [more]
This review paper describes primarily recent theoretical calculations with some supporting experimental findings on titania nanotubes. Nanotubes with different types and sizes are discussed in detail in terms of existing theoretical and experimental achievements. Both classical and quantum mechanical simulations are focused on. The properties of these nanotubes have been treated within first principle density functional electronic structure simulation methods. In this paper, we pay particular attention to computational aspects, but when appropriate, relationships with experimental results on titania nanostructures will be mentioned. First, the structural properties of titania nanotubes are reviewed, focusing from experimental growth mechanism to possible theoretical stable structure and orientation. Second, the electronic structure of nanotubes is discussed in terms of band gap modifications of titania and photocatalytic efficiencies in photoelectrochemical devices. Finally, current computational limitations and future directions are described with respect to the performances of nanotube titania based photosensitive devices. © 2012 Institute of Materials, Minerals and Mining Published by Maney on behalf of the Institute.
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2012 |
Fiedler T, Belova IV, Ochsner A, Murch GE, 'A lattice Monte Carlo analysis on chemical reaction with moving boundary', Computational Thermal Sciences, 4 131-135 (2012) [C1]
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Nova |
2012 |
Veyhl C, Fiedler T, Herzig T, Ochsner A, Bernthaler T, Belova IV, Murch GE, 'Thermal conductivity computations of sintered hollow sphere structures', Metals, 2 113-121 (2012)
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Nova |
2012 |
Ochsner A, Murch GE, 'Recent advances in mass transport in materials: Special topic volume with invited peer review papers only', Defect and Diffusion Forum, 322 v (2012) [C6] |
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2011 |
Belova IV, Mehrer H, Murch GE, 'Diffusion correlation effects of molybdenum and silicon in molybdenum disilicide', Philosophical Magazine, 91 3727-3743 (2011) [C1]
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Nova |
2011 |
Oechsner A, Belova IV, Murch GE, 'Preface', JOURNAL OF NANO RESEARCH, 16 III-III (2011) [C3] |
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2011 |
Belova IV, Murch GE, Fiedler T, 'The Harrison diffusion kinetics regimes in grain boundary diffusion: Lattice Monte Carlo Modelling of the effect of segregation', Defect and Diffusion Forum Series, 309-310 9-18 (2011) [E1]
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2011 |
Veyhl C, Belova IV, Murch GE, Fiedler T, 'Finite element analysis of the mechanical properties of cellular aluminium based on micro-computed tomography', Materials Science and Engineering A: Structural Materials Properties Microstructure and Processing, 528 4550-4555 (2011) [C1]
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2011 |
Hossain MF, Dlugogorski BZ, Kennedy EM, Belova IV, Murch GE, 'First-principles study of the electronic, optical and bonding properties in dolomite', Computational Materials Science, 50 1037-1042 (2011) [C1]
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2011 |
Fiedler T, Belova IV, Murch GE, 'Numerical simulation of Knudsen diffusion in metallic foam', Computational Materials Science, 50 1795-1799 (2011) [C1]
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Nova |
2011 |
Fiedler T, Belova IV, Broxtermann S, Murch GE, 'A thermal analysis on self-propagating high temperature synthesis in joining technology', Computational Materials Science, 53 251-257 (2011) [C1]
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Nova |
2011 |
Fiedler T, Belova IV, Murch GE, 'A comparative study of Knudsen diffusion in cellular metals', Computational Materials Science, 50 2666-2670 (2011) [C1]
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Nova |
2011 |
Hossain MF, Dlugogorski BZ, Kennedy EM, Belova IV, Murch GE, 'Ab-initio electronic structure, optical, dielectric and bonding properties of lizardite-1T', Computational Materials Science, 50 1725-1730 (2011) [C1]
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Nova |
2011 |
Veyhl C, Belova IV, Murch GE, Ochsner A, Fiedler T, 'Thermal analysis of aluminium foam based on microcomputed tomography', Materialwissenschaft und Werkstofftechnik, 42 350-355 (2011) [C1]
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2011 |
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Molecular dynamics simulation of diffusion in a (110) B2-NiAl film', Intermetallics, 19 848-854 (2011) [C1]
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Nova |
2011 |
Evteev AV, Levchenko EV, Hagel FA, Belova IV, Murch GE, 'Molecular dynamics study of reaction pathways in an Al-coated Ni nanoparticle', Intermetallics, 19 934-941 (2011) [C1]
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Nova |
2011 |
Öchsner A, Murch GE, Delgado JMPQ, 'Defect and Diffusion Forum: Preface', Defect and Diffusion Forum, 312-315 (2011) [C3]
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2011 |
Levchenko EV, Evteev AV, Belova IV, Murch GE, 'Molecular dynamics determination of the time-temperature-transformation diagram for crystallization of an undercooled liquid Ni50A150 alloy', Acta Materialia, 59 6412-6419 (2011) [C1]
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2011 |
Belova IV, Veyhl C, Fiedler T, Murch GE, 'Analysis of anisotropic behaviour of thermal conductivity in cellular metals', Scripta Materialia, 65 436-439 (2011) [C1]
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2011 |
Levchenko EV, Evteev AV, Kozubski R, Belova IV, Murch GE, 'Molecular dynamics simulation of surface segregation in a (110) B2-NiAl thin film', Physical Chemistry Chemical Physics, 13 1214-1221 (2011) [C1]
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2010 |
Fiedler T, Belova IV, Murch GE, 'Lattice Monte Carlo analyses of thermal diffusion in laminar flow', Proceedings of the World Academy of Science, Engineering and Technology, 63 306-310 (2010) [C1]
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Nova |
2010 |
Fiedler T, Veyhl C, Belova IV, Murch GE, 'Numerical simulation of thermal management with heat sink composites', Proceedings - 12th IEEE Intersociety Conference on Thermal and Thermomechanical Phenomena in Electronic Systems, ITherm 2010, 1-5 (2010) [E1]
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2010 |
Fiedler T, Murch GE, Belova IV, 'Solving complex thermal and mass transport problems with the Lattice Monte Carlo method', Materials Science Forum, 654-656 1476-1481 (2010) [E1]
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Nova |
2010 |
Hossain MF, Dlugogorski BZ, Kennedy EM, Belova IV, Murch GE, 'Electronic, optical and bonding properties of MgCO3', Solid State Communications, 150 848-851 (2010) [C1]
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Nova |
2010 |
Veyhl C, Belova IV, Murch GE, Ochsner A, Fiedler T, 'On the mesh dependence of non-linear mechanical finite element analysis', Finite Elements in Analysis and Design, 46 371-378 (2010) [C1]
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2010 |
Fiedler T, Murch GE, Bernthaler T, Belova IV, 'Numerical characterization of anisotropic heat sink composites', Materials Science Forum, 654-656 1500-1503 (2010) [E1]
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Nova |
2010 |
Levchenko EV, Evteev AV, Riley DP, Belova IV, Murch GE, 'Molecular dynamics simulation of the alloying reaction in Al-coated Ni nanoparticle', Computational Materials Science, 47 712-720 (2010) [C1]
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Nova |
2010 |
Fiedler T, Belova IV, Murch GE, 'A Lattice Monte Carlo analysis on coupled reaction and mass diffusion', Computational Materials Science, 47 826-831 (2010) [C1]
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Nova |
2010 |
Levchenko EV, Evteev AV, Beck DR, Belova IV, Murch GE, 'Molecular dynamics simulation of the thermophysical properties of an undercooled liquid Ni50Al50 alloy', Computational Materials Science, 50 465-473 (2010) [C1]
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Nova |
2010 |
Fiedler T, Belova IV, Murch GE, 'Theoretical and lattice Monte Carlo analyses on thermal conduction in cellular metals', Computational Materials Science, 50 503-509 (2010) [C1]
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Nova |
2010 |
Murch GE, Hossain MF, Evteev AV, Belova IV, Nowotny J, 'Electronic and optical properties of anatase TiO2 nanotubes', Computational Materials Science, 48 854-858 (2010) [C1]
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Nova |
2010 |
Levchenko EV, Evteev AV, Belova IV, Murch GE, 'Molecular dynamics study of density, surface energy and self-diffusion in a liquid Ni50Al50 alloy', Computational Materials Science, 50 331-337 (2010) [C1]
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Nova |
2010 |
Fiedler T, Kim H-S, Belova IV, Sloan SW, Murch GE, Ochsner A, 'Elastic finite element analysis on cross-sections of random hollow sphere structures', Materialwissenschaft und Werkstofftechnik, 41 250-256 (2010) [C1]
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Nova |
2010 |
Farnsworth J, Murch GE, Belova IV, Ochsner A, Fiedler T, 'A lattice monte carlo analysis on thermal diffusion in syntactic hollow-sphere structures', Materialwissenschaft und Werkstofftechnik, 41 283-286 (2010) [C1]
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Nova |
2010 |
Öchsner A, Murch GE, Shokuhfar A, Delgado JMPQ, 'Defect and Diffusion Forum: Preface', Defect and Diffusion Forum, 297-301 (2010) [C3]
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2010 |
Fiedler T, Belova IV, Ochsner A, Murch GE, 'A lattice Monte Carlo analysis of thermal transport in phase change materials', Diffusion in Solids and Liquids V: Proceedings of the 5th International Conference on Diffusion in Solids and Liquids (DSL-2009), 297-301 154-161 (2010) [E1]
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Nova |
2010 |
Belova IV, Murch GE, Fiedler T, 'Parametric analysis of the classification of Harrison kinetics regimes in grain boundary diffusion', Diffusion in Solids and Liquids V: Proceedings of the 5th International Conference on Diffusion in Solids and Liquids (DSL-2009), 297-301 1226-1231 (2010) [E1]
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Nova |
2010 |
Belova IV, Murch GE, 'The nature of the vacancy-wind effect occurring in diffusion via six- jump-cycles in B2 intermetallics', Diffusion in Solids and Liquids V: Proceedings of the 5th International Conference on Diffusion in Solids and Liquids (DSL-2009), 297-301 1218-1225 (2010) [E1]
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Nova |
2010 |
Talley NJ, DeVault KR, Fleischer DE, 'Preface', Practical Gastroenterology and Hepatology: Esophagus and Stomach, (2010)
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2010 |
Talley NJ, Kane SV, Wallace MB, 'Preface', Practical Gastroenterology and Hepatology: Small and Large Intestine and Pancreas, (2010)
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2009 |
Belova IV, Murch GE, 'Analysis of kinetics regimes in grain boundary self-diffusion', Philosophical Magazine, 89 665-675 (2009) [C1]
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Nova |
2009 |
Belova IV, Murch GE, Oechsner A, 'Preface', JOURNAL OF NANO RESEARCH, 7 III-III (2009) [C3]
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2009 |
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Formation of a hollow binary alloy nanosphere: A kinetic Monte Carlo study', Journal of Nano Research, 7 11-17 (2009) [C1]
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Nova |
2009 |
Belova IV, Evteev AV, Levchenko EV, Murch GE, 'The synthesis, stability and shrinkage of hollow nanoparticles: An overview', Journal of Nano Research, 7 19-26 (2009) [C1]
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Nova |
2009 |
Murch GE, Evteev AV, Levchenko EV, Belova IV, 'Recent progress in the simulation of diffusion associated with hollow and bi-metallic nanoparticles', Diffusion Fundamentals, 11 1-22 (2009) [C1]
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Nova |
2009 |
Belova IV, Shaw D, Murch GE, 'Limits of the ratios of tracer diffusivities for diffusion by vacancy pairs: Application to compound semiconductors', Journal of Applied Physics, 106 113707 (2009) [C1]
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Nova |
2009 |
Hossain MF, Murch GE, Belova IV, Turner BD, 'Electronic, optical and bonding properties of CaCO3 calcite', Solid State Communications, 149 1201-1203 (2009) [C1]
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Nova |
2009 |
Fiedler T, Loffler R, Bernthaler T, Winkler R, Belova IV, Murch GE, Ochsner A, 'Numerical analyses of the thermal conductivity of random hollow sphere structures', Materials Letters, 63 1125-1127 (2009) [C1]
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Nova |
2009 |
Fiedler T, Belova IV, Ochsner A, Murch GE, 'Non-linear calculations of transient thermal conduction in composite materials', Computational Materials Science, 45 434-438 (2009) [C1]
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Nova |
2009 |
Fiedler T, Hosseini SMH, Belova IV, Murch GE, Ochsner A, 'A refined finite element analysis on the thermal conductivity of perforated hollow sphere structures', Computational Materials Science, 47 314-319 (2009) [C1]
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Nova |
2009 |
Fiedler T, Solorzano E, Garcia-Moreno F, Ochsner A, Belova IV, Murch GE, 'Computed tomography based finite element analysis of the thermal properties of cellular aluminium', Materialwissenschaft und Werkstofftechnik, 40 139-143 (2009) [C1]
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Nova |
2009 |
Evteev AV, Levchenko EV, Riley DP, Belova IV, Murch GE, 'Reaction of a Ni-coated Al nanoparticle to form B2-NiAl: A molecular dynamics study', Philosophical Magazine Letters, 89 815-830 (2009) [C1]
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Nova |
2009 |
Öchsner A, Murch GE, Shokuhfar A, 'Diffusion and Defect Data. Pt A Defect and Diffusion Forum: Preface', Defect and Diffusion Forum, 283-286 (2009) [C3]
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2009 |
Belova IV, Murch GE, 'Investigation of Harrison type-A, B and intermediate AB kinetics regimes in grain boundary diffusion', Diffusion and Defect Data: Pt A. Defect and Diffusion Forum, 283-286 697-704 (2009) [C1]
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Nova |
2009 |
Belova IV, Murch GE, Fiedler T, Ochsner A, 'Lattice-based walks and the Monte Carlo method for addressing mass, thermal and elasticity problems', Diffusion and Defect Data: Pt A. Defect and Diffusion Forum, 283-286 13-23 (2009) [C1]
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Nova |
2009 |
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Composition effect on shrinkage of hollow binary alloy nanospheres', Diffusion and Defect Data: Pt A. Defect and Diffusion Forum, 289-292 665-672 (2009) [C1]
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Nova |
2009 |
Levchenko EV, Evteev AV, Belova IV, Murch GE, 'Surface-sandwich segregation phenomena in bimetallic Ag-Ni and Pd-Ni nanoparticles: A molecular dynamics study', Diffusion and Defect Data: Pt A. Defect and Diffusion Forum, 289-292 657-664 (2009) [C1]
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Nova |
2009 |
Levchenko EV, Evteev AV, Belova IV, Murch GE, 'Carbon diffusion in cementite: A molecular dynamics study', Diffusion and Defect Data: Pt A. Defect and Diffusion Forum, 283-286 24-29 (2009) [C1]
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Nova |
2009 |
Levchenko EV, Evteev AV, Belova IV, Murch GE, 'Molecular dynamics simulation and theoretical analysis of carbon diffusion in cementite', Acta Materialia, 57 846-853 (2009) [C1]
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Nova |
2009 |
Fiedler T, Solorzano E, Garcia-Moreno F, Ochsner A, Belova IV, Murch GE, 'Lattice Monte Carlo and experimental analyses of the thermal conductivity of random-shaped cellular aluminum', Advanced Engineering Materials, 11 843-847 (2009) [C1]
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Nova |
2009 |
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Interdiffusion and surface-sandwich ordering in initial Ni-core-Pd-shell nanoparticle', Physical Chemistry Chemical Physics, 11 3233-3240 (2009) [C1]
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Nova |
2008 |
Levchenko EV, Evteev AV, Belova IV, Murch GE, 'Carbon diffusion in cementite: A molecular dynamics study', Defect and Diffusion Forum, 283-286 24-29 (2008)
In this paper, carbon diffusion in cementite is studied by molecular dynamics simulation. An assumption that carbon-carbon interaction occurs only indirectly via neighbouring iron... [more]
In this paper, carbon diffusion in cementite is studied by molecular dynamics simulation. An assumption that carbon-carbon interaction occurs only indirectly via neighbouring iron atoms is used. An interstitial mechanism of carbon diffusion in cementite is revealed. The principal tracer diffusion coefficients and activation parameters of carbon diffusion in cementite are calculated for the temperature range 1223-1373 K and compared with the available published experimental data.
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2008 |
Fiedler T, Ochsner A, Belova IV, Murch GE, 'Recent advances in the prediction of the thermal properties of syntactic metallic hollow sphere structures', Advanced Engineering Materials, 10 361-365 (2008) [C1]
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Nova |
2008 |
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Shrinking kinetics by vacancy diffusion of hollow binary alloy nanospheres driven by the Gibbs-Thomson effect', Philosophical Magazine, 88 1525-1541 (2008) [C1]
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Nova |
2008 |
Belova IV, Murch GE, 'Relations between tracer and chemical diffusion coefficients in interstitial and substitutional alloys', Materialovedenie, 39-46 (2008) [C1]
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Nova |
2008 |
Belova IV, Murch GE, Fiedler T, Öchsner A, 'The Lattice Monte Carlo Method for Solving Phenomenological Mass and Thermal Diffusion Problems', Defect and Diffusion Forum, 279 13-22
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2008 |
Hossain MF, Sheppard L, Nowotny J, Murch GE, 'Optical properties of anatase and rutile titanium dioxide: Ab initio calculations for pure and anion-doped material', Journal of Physics and Chemistry of Solids, 69 1820-1828 (2008) [C1]
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Nova |
2008 |
Öchsner A, Murch GE, 'Diffusion and Defect Data. Pt A Defect and Diffusion Forum: Preface', Defect and Diffusion Forum, 273-276 (2008) [C3] |
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2008 |
Ochsner A, Belova IV, Murch GE, 'Finite element modelling of oxygen diffusion and segregation at interfaces in Ag-MgO composites: Parametric studies', Diffusion and Defect Data. Pt A Defect and Diffusion Forum, 273-276 461-466 (2008) [C1]
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Nova |
2008 |
Belova IV, Murch GE, Fiedler T, Ochsner A, 'The lattice Monte Carlo method for solving phenomenological mass and thermal diffusion problems', Diffusion and Defect Data. Pt A Defect and Diffusion Forum, 279 13-22 (2008) [C1]
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Nova |
2008 |
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Theoretical analysis and atomistic modelling of diffusion and stability of pure element hollow nanospheres and nanotubes', Diffusion and Defect Data. Pt A Defect and Diffusion Forum, 277 21-26 (2008) [C1]
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Nova |
2008 |
Belova IV, Murch GE, 'Exploration of the transition from harrison type-A kinetics to type-B kinetics regimes in grain boundary diffusion', Diffusion and Defect Data. Pt A: Defect and Diffusion Forum, 273-276 425-430 (2008) [C1]
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Nova |
2008 |
Belova IV, Murch GE, 'Visualization of the vacancy-wind effect occurring in chemical diffusion and ionic conductivity in solids', Diffusion and Defect Data. Pt A: Defect and Diffusion Forum, 273-276 431-444 (2008) [C1]
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Nova |
2008 |
Belova IV, Murch GE, Samuelis D, Martin M, 'Diffusion kinetics analysis of cation diffusion in YSZ and LSGM', Diffusion and Defect Data. Pt A: Defect and Diffusion Forum, 273-276 445-454 (2008) [C1]
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Nova |
2008 |
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Theoretical studies of diffusion kinetics in austenite', Diffusion and Defect Data. Pt A: Defect and Diffusion Forum, 273-276 455-460 (2008) [C1]
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Nova |
2008 |
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Atomic mechanism of carbon diffusion in cementite', Diffusion and Defect Data. Pt A: Defect and Diffusion Forum, 277 101-106 (2008) [C1]
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2008 |
Fiedler T, Ochsner A, Belova IV, Murch GE, 'Thermal conductivity enhancement of compact heat sinks using cellular metals', Diffusion and Defect Data. Pt A: Defect and Diffusion Forum, 273-276 222-226 (2008) [C1]
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Nova |
2008 |
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Modelling of the formation of Pd-Ni alloy nanoparticles by interdiffusion', Diffusion and Defect Data. Pt A: Defect and Diffusion Forum, 277 207-212 (2008) [C1]
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Nova |
2008 |
Fiedler T, Ochsner A, Belova IV, Murch GE, 'Calculations of the effective thermal conductivity in a model of syntactic metallic hollow sphere structures using a lattice Monte Carlo method', Diffusion and Defect Data. Pt A: Defect and Diffusion Forum, 273-276 216-221 (2008) [C1]
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Nova |
2008 |
Belova IV, Murch GE, 'In-diffusion and out-diffusion of oxygen from a composite containing random traps', Diffusion and Defect Data Pt.B: Solid State Phenomena, 139 35-40 (2008) [C1]
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Nova |
2008 |
Tikare V, Murch G, Soisson F, Kang JK, 'Theory, Modeling and Numerical Simulation of Multi-Physics Materials Behavior: Preface', Solid State Phenomena, 139 (2008) [C3] |
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2007 |
Belova IV, Murch GE, Muthubandara N, Öchsner A, 'Analysis of oxygen segregation at metal-oxide interfaces using a new lattice Monte Carlo method', Solid State Phenomena, 129 111-117 (2007)
The presence of atomic oxygen at internal metal-ceramic oxide interfaces significantly affects the physical properties of the interfaces which in turn affects the bulk properties ... [more]
The presence of atomic oxygen at internal metal-ceramic oxide interfaces significantly affects the physical properties of the interfaces which in turn affects the bulk properties of the material. We address this problem for the case of a constant source of oxygen at the surface and periodic arrangements of ceramic oxide (MgO) inclusions embedded in a metal (Ag) matrix. We simulate the time-dependence of the oxygen concentration into the material using a newly developed lattice Monte Carlo method that takes into account a constant source of diffusant.
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2007 |
Belova IV, Murch GE, Samuelis D, Martin M, 'Collective and tracer diffusion via a defect cluster in LSGM', Defect and Diffusion Forum, 263 81-86 (2007) [C1]
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Nova |
2007 |
Belova IV, Murch GE, 'Interdiffusion data in multicomponent alloys as a source of quantitative fundamental diffusion information', Defect and Diffusion Forum, 263 1-10 (2007) [C1]
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Nova |
2007 |
Belova IV, Murch GE, 'Monte Carlo modelling of the effective diffusivity of a composite material', Defect and Diffusion Forum, 261-262 103-108 (2007) [C1]
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Nova |
2007 |
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Stability and shrinkage by diffusion of hollow nanotubes', Diffusion and Defect Data. Pt A Defect and Diffusion Forum, 266 39-47 (2007) [C1]
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Nova |
2007 |
Belova IV, Ochsner A, Muthubandara NU, Murch GE, 'Modelling of oxygen diffusion and segregation at interfaces in Ag-MgO composites', Diffusion and Defect Data. Pt A Defect and Diffusion Forum, 266 29-38 (2007) [C1]
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Nova |
2007 |
Belova IV, Murch GE, 'Non-random interaction of vacancies with atoms during interdiffusion and ionic conductivity in materials', Diffusion and Defect Data. Pt A Defect and Diffusion Forum, 266 119-130 (2007) [C1]
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Nova |
2007 |
Kozubski R, Murch GE, Zi ba P, 'Diffusion and Defect Data Pt. B: Solid State Phenomena - Preface', Solid State Phenomena, 129 (2007) |
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2007 |
Belova IV, Murch GE, 'Expressions for vacancy-wind factors occurring in interdiffusion in ternary and higher-order alloys', Acta Materialia, 55 627-634 (2007) [C1]
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2007 |
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Molecular dynamics study of carbon diffusion in cementite', Diffusion Fundamentals, 15.1-15.2 (2007) [C1]
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2007 |
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Molecular dynamics study of diffusion in palladium hollow nanosphere and nanotubes', Diffusion Fundamentals, 19.1-19.2 (2007) [C1]
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2007 |
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Formation of a surface-sandwich structure in Pd-Ni nanoparticles by interdiffusion: Atomistic modelling', Diffusion Fundamentals, 18.1-18.2 (2007) [C1]
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2007 |
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Analytical and kinetic Monte-Carlo study shrinkage by vacancy diffusion of hollow nanospheres and nanotubes', Diffusion Fundamentals, 17.1-17.2 (2007) [C1]
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2007 |
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Carbon diffusion in austenite: Computer simulation and theoretical analysis', Diffusion Fundamentals, 16.1-16.2 (2007) [C1]
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2007 |
Belova IV, Murch GE, Fiedler T, Oechsner A, 'The Lattice Monte Carlo Method for Solving Phenomenological Mass and Heat Transport Problems', Diffusion Fundamentals, 4 15.1-15.23 (2007) [C1]
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2007 |
Belova IV, Samijelis D, Martin M, Murch GE, 'Analysis of the demixing of yttria-stabilized zirconia in an electric field for different diffusion mechanisms', Philosophical Magazine, 87 1447-1463 (2007) [C1]
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2007 |
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Kinetic and molecular dynamics analysis of carbon diffusion in austenite', Philosophical Magazine, 87 4335-4357 (2007) [C1]
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2007 |
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Shrinking kinetics by vacancy diffusion of a pure element hollow nanosphere', Philosophical Magazine, 87 3787-3796 (2007) [C1]
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2007 |
Belova IV, Allnatt AR, Murch GE, 'Interdiffusion in strongly ionic insulating compounds: The Nernst-Planck equation', Philosophical Magazine, 87 4169-4180 (2007) [C1]
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2007 |
Belova IV, Murch GE, 'Interdiffusion Data in Multicomponent Alloys as a Source of Quantitative Fundamental Diffusion Information', Defect and Diffusion Forum, 263 1-10
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2007 |
Belova IV, Murch GE, Samuelis D, Martin M, 'Collective and Tracer Diffusion via a Defect Cluster in LSGM', Defect and Diffusion Forum, 263 81-86
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2007 |
Belova IV, Murch GE, 'Non-Random Interaction of Vacancies with Atoms during Interdiffusion and Ionic Conductivity in Materials', Defect and Diffusion Forum, 266 119-130
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2007 |
Belova IV, Öchsner A, Muthubandara N, Murch GE, 'Modelling of Oxygen Diffusion and Segregation at Interfaces in Ag-MgO Composites', Defect and Diffusion Forum, 266 29-38
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2007 |
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Stability of hollow nanospheres: A molecular dynamics study', Solid State Phenomena: Proceedings of the Symposium: Multiscale Kinetic Modelling of Materials, 125-130 (2007) [C1]
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2007 |
Belova IV, Murch GE, 'Bridging different length and time scales in diffusion problems using a lattice Monte Carlo method', Solid State Phenomena: Proceedings of the Symposium: Multiscale Kinetic Modelling of Materials, 129 1-10 (2007) [E1]
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2007 |
Hossain MF, Murch GE, Sheppard L, Nowotny J, 'Reactivity of ideal and defected rutile TiO2 (110) surface with oxygen', Advances in Applied Ceramics, 106 95-100 (2007) [C1]
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2007 |
Murch GE, Hossain MF, Sheppard L, Nowotny J, 'Ab initio electronic structure calculation of oxygen vacancies in rutile titanium dioxide', Solid State Ionics, 178 319-325 (2007) [C1]
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Nova |
2007 |
Fielder T, Ochsner A, Muthubandara NU, Belova IV, Murch GE, 'Calculation of the Effective Thermal Conductivity in Composites using Finite Element and Monte Carlo Methods', Materials Science Forum, 553 51-56 (2007) [C1]
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2007 |
Belova IV, Murch GE, 'Bridging different length and time scales in diffusion problems using a lattice Monte Carlo method', Solid State Phenomena, 129 1-10 (2007)
In this paper, we show how lattice¿based random walks of virtual particles directed by Monte Carlo methods (Lattice Monte Carlo) can be used to address a variety of complexphenome... [more]
In this paper, we show how lattice¿based random walks of virtual particles directed by Monte Carlo methods (Lattice Monte Carlo) can be used to address a variety of complexphenomenologically mass diffusion problems. Emphasis is put on the practical details of doing thecalculations. It is shown how concentration depth profiles can be determined: this is exemplifiedwith diffusion in the presence of isolated dislocation pipes, grain boundary slabs, and oxygensegregation at interfaces in metal-ceramic oxide composites. It is also shown how effectivediffusivities can be determined in materials. We also show how temperature profiles and the effective thermal conductivity can be determined for the thermal diffusion analogue of massdiffusion. A detailed comparison is made in one case with the results of the Finite Element method.
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2006 |
Belova IV, Brown MJ, Murch GE, 'Calculation of phenomenological coefficients by Monte Carlo computer simulation methods', Defect and Diffusion Forum, 249 (Diffusion in Solids - Past, Present and Future) 27-34 (2006) [C1]
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Nova |
2006 |
Hossain MF, Murch GE, Sheppard L, Nowotny J, 'The effect of defect disorder on the electronic structure of rutile TiO2-x', Defect and Diffusion Forum, 251-252 (Diffusion and Defect Data. Pt A) 1-12 (2006) [C1]
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Nova |
2006 |
Gosain KL, Chaturvedi DK, Belova IV, Murch GE, 'Six-jump-cycle mechanism for collective correlations in nonstoichiometric intermetallic compounds', Defect and Diffusion Forum, 251-252 (Diffusion and Defect Data. Pt A) 59-68 (2006) [C1]
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Nova |
2006 |
Gosain KL, Chaturvedi DK, Belova IV, Murch GE, 'Vacancy-wind factors and collective correlation factors in nonstoichiometric B2 intermetallic compounds', Defect and Diffusion Forum, 251-252 (Diffusion and Defect Data. Pt A) 69-78 (2006) [C1]
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Nova |
2006 |
Belova IV, Murch GE, 'Phenomenological Aspects of Grain Boundary Diffusion', Defect and Diffusion Forum, 258-260 483-490 (2006) [C1]
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Nova |
2006 |
Belova IV, Murch GE, 'Analysis of Interdiffusion and Intrinsic Diffusion in Multicomponent Alloys to Obtain Information about Diffusion Mechanisms', Defect and Diffusion Forum, 258-260 237-246 (2006) [C1]
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Nova |
2006 |
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Molecular Dynamics Study of Carbon Diffusion in Austenite', Defect and Diffusion Forum, 258-260 253-258 (2006) [C1]
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Nova |
2006 |
Belova IV, Sauelis D, Martin M, Murch GE, 'Cation Diffusion and Demixing in Yttria Stabilized Zirconia: Comparison of Assumptions of Constant Electric Field and Constant Current', Defect and Diffusion Forum, 258-260 247-252 (2006) [C1]
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2006 |
Belova IV, Murch GE, 'Enhancement of solute self-diffusion in fcc alloys', Philosophical Magazine, 86 1615-1629 (2006) [C1]
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2006 |
Belova IV, Samuelis D, Martin M, Murch GE, 'Correlation effects for cation diffusion via vacancy-pairs in fluorite-related oxides', Philosophical Magazine, 86 3559-3567 (2006) [C1]
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2006 |
Allnatt AR, Belova IV, Murch GE, 'Atom transport in random two sublattice structures: Analogue of the random alloy sum rule', Philosophical Magazine, 86 5837-5846 (2006) [C1]
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2006 |
Belova IV, Murch GE, 'Analysis of Interdiffusion Data in Multicomponent Alloys to Extract Fundamental Diffusion Information', Journal of Phase Equilibria and Diffusion, 27 629-637 (2006) [C1]
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2006 |
Belova IV, Murch GE, 'Extraction of Diffusion Correlation Information from Tracer, Interdiffusion and Ionic Conductivity Data', Advances in Science and Technology, 46 54-62 (2006) [C1]
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2006 |
Belova IV, Murch GE, Samuelis D, Martin M, 'Contribution to the Theory of Demixing of Yttrium in Yttria-Stabilized-Zirconia in an Electric Field', Advances in Science and Technology, 46 42-47 (2006) [C1]
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2006 |
Belova IV, Murch GE, 'Sum-Rule Relations among Phenomenological Coefficients: Application to Segregation and Chemical Diffusion in Multicomponent Alloys and Mixed Ceramic Oxides', Defect and Diffusion Forum, 249 17-26
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2006 |
Belova IV, Brown MJ, Murch GE, 'Calculation of Phenomenological Coefficients by Monte Carlo Computer Simulation Methods', Defect and Diffusion Forum, 249 27-34
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2005 |
Belova IV, Murch GE, 'Analysis of atomic concentration profiles in interdiffusion and access to non-equilibrium vacancy concentrations', Diffusion in Materials - DIMAT2004, DDF - Defect and Diffusion Forum Vol. 237-240 861-866 (2005) [E1]
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Nova |
2005 |
Belova IV, Murch GE, 'Analysis of the effective diffusivity and conductivity in three-phase composite material consisting of the host and coated inclusions', Diffusion in Materials - DIMAT2004, DDF - Defect and Diffusion Forum Vol. 237-240 384-389 (2005) [E1]
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Nova |
2005 |
Mishin Y, Belova IV, Murch GE, 'Atomistic modeling of diffusion in the TiAl compound', Diffusion in Materials - DIMAT2004, DDF - Defect and Diffusion Forum Vol. 237-240 271-276 (2005) [E1]
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2005 |
Belova IV, Murch GE, 'Consequences on chemical diffusion in materials of sum-rule relations between phenomenological coefficients', Diffusion in Materials - DIMAT2004, DDF - Defect and Diffusion Forum Vol. 237-240 789-800 (2005) [E1]
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2005 |
Belova IV, Murch GE, 'Random-walk calculations in intermetallic compounds', Diffusion in Materials - DIMAT2004, DDF - Defect and Diffusion Forum Vol. 237-240 291-302 (2005) [E1]
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2005 |
Belova IV, Brown MJ, Murch GE, 'Simulation of the phenomenological and diffusion coefficients for interstitial diffusion in interstitial solid solutions', Diffusion in Materials - DIMAT2004, DDF - Defect and Diffusion Forum Vol. 237-240 703-708 (2005) [E1]
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2005 |
Belova IV, Murch GE, 'Calculation of the effective conductivity and diffusivity in composite solid electrolytes', Journal of Physics and Chemistry of Solids, 66 722-728 (2005) [C1]
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Nova |
2005 |
Sandhu IS, Chaturvedi DK, Belova IV, Murch GE, 'Collective Correlation Factors In Random Non-Stoichiometric Intermetallic Compounds', Defect and Diffusion Forum, 247-248 1-8 (2005) [C1]
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Nova |
2005 |
Belova IV, Murch GE, 'Sum-rule relationships among phenomenological coefficients: Simplifications for the analysis of segregation and chemical diffusion', Journal of Phase Equilibria and Diffusion, 26 503-509 (2005)
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2005 |
Gosain KL, Chaturvedi DK, Belova IV, Murch GE, 'Tracer Diffusion by Six-Jump-Cycles in Nonstoichiometric B2 Intermetallic Compounds', Defect and Diffusion Forum, 247-248 9-19 (2005) [C1]
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Nova |
2005 |
Sandhu IS, Chaturvedi DK, Belova IV, Murch GE, 'Tracer Diffusion in Nonstoichiometric Intermetallic Compounds with Random Mixing on Each Sublattice', Defect and Diffusion Forum, 247-248 21-28 (2005) [C1]
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Nova |
2005 |
Hossain MF, Riley DP, Murch GE, 'Ab initio calculations of the electronic structure and bonding characteristics of LaB6', Physical Review B, 72 - (2005) [C1]
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Nova |
2005 |
Belova IV, Murch GE, Filipek R, Danielewski M, 'Theoretical analysis of experimental tracer and interdiffusion data in Cu-Ni-Fe alloys', Acta Materialia, 53 4613-4622 (2005) [C1]
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Nova |
2005 |
Belova IV, Murch GE, 'Analysis of vacancies produced at non-equilibrium concentrations by interdiffusion', Philosophical Magazine, 85 1191-1203 (2005) [C1]
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Nova |
2005 |
Belova IV, Brown MJ, Murch GE, 'Computer simulation of the phenomenological transport coefficient in the lattice gas and Fick's First Law', Philosophical Magazine, 85 1495-1506 (2005) [C1]
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Nova |
2005 |
Belova IV, Brown MJ, Allnatt AR, Murch GE, 'Diffusion kinetics of isolated and paired species: a Monte Carlo study', Philosophical Magazine, 85 2787-2798 (2005) [C1]
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2005 |
Belova IV, Murch GE, 'Analysis of carbon diffusion in austenite revisited', Philosophical magazine, 85 4515-4523 (2005) [C1]
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2005 |
Belova IV, Murch GE, 'Analysis of the formation of hollow nanocrystals: Theory and Monte Carlo simulation', Journal of Phase Equilibria and Diffusion, 26 430-434 (2005) [C1]
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Nova |
2005 |
Belova IV, Murch GE, 'Sum-rule relationships among phenomenological coefficients: Simplifications for the analysis of segregation and chemical diffusion', Journal of Phase Equilibria and Diffusion, 26 503-509 (2005) [C1]
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2005 |
Murch GE, Belova IV, 'Phenomenological Coefficients in Solid-State Diffusion: an Introduction', Diffusion-Fundamentals, 2 8.1-8.13 (2005) [C1]
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2005 |
Belova IV, Murch GE, 'Computer simulation of the formation of hollow nanocrystals', Diffusion Fundamentals, 9.1-9.2 (2005) [E2]
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2005 |
Belova IV, Murch GE, 'Carbon Interstitial diffusion in y-Fe', Diffusion Fundamentals, 48.1-48.2 (2005) [E2]
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2004 |
Belova IV, Murch GE, 'Analysis of interdiffusion via isolated vacancies in strongly ionic crystals', Philosophical Magazine, 84 2139-2146 (2004) [C1]
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2004 |
Belova IV, Murch GE, 'Relationships between chemical and tracer diffusion coefficients in strongly ionic crystals', Zeitschrift Fur Metallkunde, 95 870-875 (2004) [C1]
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2004 |
Belova IV, Brown MJ, Murch GE, 'Analysis of kinetic demixing of (A,B)O oxides in an electric field and an oxygen potential gradient', Solid State ionics, 167 175-182 (2004) [C1]
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2004 |
Brown MJ, Belova IV, Murch GE, 'Prediction of high temperature demixing in oxides in an electric field or an oxygen potential gradient', Journal of Materials Processing Technology, 771-777 (2004) [C1]
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2004 |
Belova IV, Murch GE, 'Monte Carlo simulation of the effective thermal conductivity in two-phase material', Journal of Materials Processing Technology, 153-154 741-745 (2004) [C1]
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2004 |
Belova IV, Murch GE, 'The Effective Diffusivity in Two-Phase Material', Defect and Diffusion Forum, 218-220 79-86 (2004) [C1]
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2004 |
Belova IV, Murch GE, 'Calculation of tracer and chemical diffusion coefficients in the intermetallic compound B-AgMg', Defect and Diffusion Forum, 224-225 45-52 (2004) [C1]
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Nova |
2004 |
Belova IV, Murch GE, 'A simple iterative method for analysing experimental tracer diffusivities in concentrated binary alloys', Defect and Diffusion Forum, 224-225 127-134 (2004) [C1]
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Nova |
2004 |
Belova IV, Brown MJ, Murch GE, 'Analysis of kinetic demixing in a mixed oxide (A,B)O in an oxygen potential gradient', Acta Materialia, 51 1821-1826 (2004) [C1]
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Nova |
2004 |
Belova IV, Murch GE, 'Analysis of the effective diffusivity in nanocrystalline materials', Journal of Metastable and Nanocrystalline Materaisl, 19 25-34 (2004) [C1]
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2004 |
Belova IV, Murch GE, 'The sum-rule relation among phenomenological transport coefficients and its consequences in the analysis of collective diffusion problems', Physical Chemistry Chemical Physics: Journal of European Chemical Societies, 3620-3624 (2004) [C1]
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Nova |
2004 |
Belova IV, Murch GE, 'Analysis of composition profiles to obtain interdiffusion coefficients in binary intermetallic compounds', Philosophical Magazine, 84 3655-3662 (2004) [C1]
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2004 |
Belova IV, Murch GE, 'The effective diffusivity in polycrystalline material in the presence of interphase boundaries', Philosophical Magazine, 84 17-28 (2004) [C1]
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2004 |
Brown MJ, Belova IV, Murch GE, 'Calculation of enhancement factors for solute diffusion in the fcc dilute random alloy', Philosophical Magazine, 84 1105-1112 (2004) [C1]
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2004 |
Belova IV, Murch GE, 'Analysis of interdiffusion via vacancy-pairs in strongly ionic solids', Philosophical Magazine, 84 3637-3653 (2004) [C1]
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2003 |
Belova IV, Murch GE, 'Solvent diffusion kinetics in the dilute random alloy', Philosophical Magazine, 83 393-399 (2003) [C1]
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2003 |
Belova IV, Murch GE, 'Correlated tracer diffusion in an ordered interface structure', Philosophical Magazine, 83 2399-2407 (2003) [C1]
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2003 |
Belova IV, Murch GE, 'Computer simulation of solute-enhanced diffusion kinetics in dilute fcc alloys', Philosophical Magazine, 83 377-392 (2003) [C1]
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2003 |
Brown MJ, Belova IV, Murch GE, 'Prediction of kinetic demixing in a quaternary mixed oxide (A, B, C)O in an oxygen potential gradient', Philosophical Magazine, 83 1855-1865 (2003) [C1]
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2003 |
Brown MJ, Belova IV, Murch GE, 'Prediction of High Temperature Demixing in Oxides in an Electric Field or an Oxygen Potential Gradient', Proceedings of the International Conference on Advanced in Materials and Processing Technologies (AMPT 2003), II 1351-1354 (2003) [E2]
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2003 |
Belova IV, Murch GE, 'Monte Carlo Simulation of the Effective Thermal Conductivity in Two-Phase Material', Proceedings of the International Conference on Advanced in Materials and Processing Technologies (AMPT 2003), II 1347-1350 (2003) [E2]
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2003 |
Murch GE, Belova IV, 'Diffusion in Multicomponent Alloys', Mass and Charge Transport in Inorganic Materials II, II 99-109 (2003) [E2]
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2003 |
Belova IV, Murch GE, 'Diffusion kinetics in nonstoichiometric intermetallic compounds', Mass and Charge Transport in Inorganic Materials II, II 119-124 (2003) [E1]
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2003 |
Belova IV, Murch GE, 'Diffusion in nanocrystalline materials', Journal of Physics and Chemistry of Solids, 64 873-878 (2003) [C1]
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Nova |
2003 |
Murch GE, Belova IV, 'The Lattice Model for Addressing Phenomenological Diffusion Problems Associated with Grain Boundaries', Interface Science, 11 91-97 (2003) [C1]
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2003 |
Belova IV, Murch GE, 'Relations between interdiffusivities and intrinsic diffusivities in ternary and quaternary alloys', Philosophical Magazine Letters, 83 73-77 (2003) [C1]
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2003 |
Belova IV, Murch GE, 'Erratum: Tracer diffusion in the concentrated lattice gas with self-excitation (Defect and Diffusion Forum (2002) 210-212 (55))', Defect and Diffusion Forum, 218-220 86 (2003)
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2003 |
Belova IV, Murch GE, 'The Six-Jump Cycle Diffusion Mechanism in Non-Stoichiometric B2 Intermetallics: the Vacancy-Wind Factor', Defect and Diffusion Forum, 213-215 95-106 (2003) [C1]
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Nova |
2002 |
Belova IV, Murch GE, 'A new analysis of diffusion in ternary alloys: application to f.c.c Fe-Ni-Cr alloys', ACTA Materialia, 50 4617-4627 (2002) [C1]
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Nova |
2002 |
Belova IV, Murch GE, 'A theory of tracer diffusion in non-stoichiometric intermetallic compounds', Philosophical Magazine A-Physics of Condensed Matter Structure Defects and Mechanical Properties, 82 269-283 (2002) [C1]
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2002 |
Belova IV, Murch GE, 'Calculation of the phenomenological coefficients for diffusion by six jump cycles in non-stoichiometric intermetallic compounds', Philosophical Magazine A-Physics of Condensed Matter Structure Defects and Mechanical Properties, 82 285-296 (2002) [C1]
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Nova |
2002 |
Belova IV, Gentle DS, Murch GE, 'Diffusion kinetics for divacancies in the bcc lattice', Philosophical Magazine Letters, 82 37-41 (2002) [C1]
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Nova |
2002 |
Belova IV, Murch GE, 'Collective and tracer diffusion kinetics in the ternary random alloy', Journal of Physics: Condensed Matter, 14 6897-6907 (2002) [C1]
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Nova |
2002 |
Belova IV, Murch GE, 'Diffusion in substitutionally disordered B2 intermetallics', Journal of Physics: Condensed Matter, 14 9563-9577 (2002) [C1]
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Nova |
2002 |
Belova IV, Murch GE, 'Tracer diffusion in the concentrated lattice gas with self-excitation', Defect and Diffusion Forum, 210-212 55-59 (2002) [C1]
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2002 |
Belova IV, Murch GE, 'Determination of atom-vacancy exchange-frequency ratios from experimental intrinsic diffusivities in disordered binary and ternary alloys', Defect and Diffusion Forum, 203-205 125-130 (2002) [C1]
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2001 |
V Belova G E Murch I, 'Behaviour of the diffusion vacancy-wind factors in the concentrated random alloy', Philosophical Magazine A, 81 1749-1758 (2001)
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2001 |
Belova IV, Murch GE, 'The transition from Harrison type-B to type-A kinetics in grain-boundary tracer diffusion', Philosophical Magazine A-Physics of Condensed Matter Structure Defects and Mechanical Properties, 81 2447-2455 (2001) [C1]
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2001 |
Belova IV, Murch GE, 'A new interpretation of tracer diffusion in Co-Ga', Philosophical Magazine A-Physics of Condensed Matter Structure Defects and Mechanical Properties, 81 95-108 (2001) [C1]
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2001 |
Sharma S, Chaturvedi DK, Belova IV, Murch GE, 'Phenomenological coefficients for transport by dumbbell mechanisms in a dilute random bcc alloy', Philosophical Magazine A-Physics of Condensed Matter Structure Defects and Mechanical Properties, 81 431-446 (2001) [C1]
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2001 |
Murch GE, Belova IV, 'The vacancy wind effect for chemical diffusion in intermetallic compounds', Philosophical Magazine A-Physics of Condensed Matter Structure Defects and Mechanical Properties, 81 83-94 (2001) [C1]
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2001 |
Belova IV, Murch GE, 'Behaviour of the diffusion vacancy-wind factors in the concentrated random alloy', Philosophical Magazine A-Physics of Condensed Matter Structure Defects and Mechanical Properties, 81 1749-1758 (2001) [C1]
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Nova |
2001 |
Belova IV, Murch GE, 'Diffusion in the intermetallic compound CoGa', Materials Processing Technology, 118 79-81 (2001) [C1]
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2001 |
Murch GE, Belova IV, 'Diffusion in nickel-based intermetallic compounds taking the L12 structure', Materials Processing Technology, 118 82-87 (2001) [C1]
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2001 |
Belova IV, Murch GE, 'Analysis of intrinsic diffusivities in multicomponent alloys', Philosophical Magazine Letters, 81 661-666 (2001) [C1]
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Nova |
2001 |
Belova IV, Murch GE, 'Kinetics of diffusion via divacancies in a concentrated random fcc alloy', Philosophical Magazine Letters, 81 101-108 (2001) [C1]
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2001 |
Belova IV, Murch GE, 'Analysis of the Hart Equation in Fine-Grained Material', Defect and Diffusion Forum, 194-199 1223-1226 (2001) [C1]
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2001 |
Belova IV, Murch GE, 'A Self-Consitent Theory of Atomic Transport in the B2 Ordered Alloy: The Sum Rule', Defect and Diffusion Forum, 194-199 547-552 (2001) [C1]
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2001 |
Murch GE, Belova IV, 'Chemical Diffusion in Ni3A1', Defect and Diffusion Forum, 194-199 541-546 (2001) [C1]
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2001 |
Murch GE, Belova IV, 'The Vacancy Wind Effect in Intermetallic Compounds', Defect and Diffusion Forum, 194-199 533-540 (2001) [C1]
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2001 |
Belova IV, Murch GE, 'The Six-Jump-Cycle Mechanism in Intermetallic Compounds: Extension to Nonstoichiometric Compositions', Defect and Diffusion Forum, 194-199 411-416 (2001) [C1]
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2001 |
Belova IV, Murch GE, 'Kinetic theory and simulation of the antistructural bridge mechanism in ordered alloys/intermetallic compounds of the B2, L1
In this paper we make use of a number of simple models for diffusion in B2, L12 and D03 model structures in order to determine the percolation thresholds of the antistructural bri... [more]
In this paper we make use of a number of simple models for diffusion in B2, L12 and D03 model structures in order to determine the percolation thresholds of the antistructural bridge (ASB) mechanism. The tracer correlation factor, which is calculated in an adaptation to the ordered alloy of Manning's random alloy formalism, is used to determine the percolation thresholds. Monte Carlo computer simulation is used to provide an exact reference. It is shown that in the B2 structure the ASB mechanism requires substantial levels of disorder in order to operate. In the L12 and D03 structures it is possible for the ASB mechanism to be initiated at a certain composition and low level of disorder only to disappear at higher levels of disorder. In the L12 structure a new mechanism was found which closely couples the diffusion of both components and seems to explain certain features of diffusion in Ni3Al and Ni3Ga.
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2001 |
Belova IV, Murch GE, 'Kinetic theory and simulation of impurity diffusion in intermetallic compounds of the B2 and L1
In this paper we present a formalism for diffusion kinetics of impurities in intermetallic compounds taking the common B2 and L12 structures. For the B2 structure, where only inte... [more]
In this paper we present a formalism for diffusion kinetics of impurities in intermetallic compounds taking the common B2 and L12 structures. For the B2 structure, where only intersublattice jumps occur we show that the impurity diffusion coefficient can be related generally to the host atom diffusion coefficients. If the sublattice preference is also known then this reduces further to a simple relation involving the host atom diffusion coefficient of the preferred sublattice. Application is made to impurity diffusion in CuZn. For A3B alloys with the L12 structure where both inter- and intrasublattice jumps occur we focus on some likely cases. If the impurity diffuses by intrasublattice jumps (as does A) then its diffusion coefficient can be related easily to the A atom diffusion coefficient. On the other hand if the impurity diffuses by intersublattice jumps (as does B) then the relationships involves both diffusion coefficients. The results are tested by Monte Carlo simulation.
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2000 |
Belova IV, Murch GE, 'The contribution of the tracer correlation factor to the diffusion activation energy in intermetallic compounds', Journal of Physics and Chemistry of Solids, 61 1755-1760 (2000) [C1]
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2000 |
Belova IV, Murch GE, 'Collective diffusion in the binary random alloy', Philosophical Magazine A, 80 599-607 (2000) [C1]
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2000 |
Belova IV, Murch GE, 'Tracer correlation factors in the random alloy', Philosophical Magazine A, 80 1469-1479 (2000) [C1]
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2000 |
Belova IV, Murch GE, 'Diffusion correlation effects and the isotope effect in intermetallic compounds', Philosophical Magazine A, 80 2073-2081 (2000) [C1]
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2000 |
Murch GE, Belova IV, 'Tracer diffusion and the isotope effect in the binary random alloy', Philosophical Magazine A, 80 2365-2373 (2000) [C1]
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2000 |
Belova IV, Murch GE, 'The contribution of the six-jump cycle to tracer diffusion in a two-dimensional ordered structure', Philosophical Magazine A, 80 1481-1493 (2000) [C1]
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2000 |
Murch GE, Belova IV, 'Chemical diffusion by vacancy pairs in intermetallic compounds with the B2 structure', Philosophical Magazine Letters, 80 569-575 (2000) [C1]
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2000 |
Sharma S, Chaturvedi DK, Belova IV, Murch GE, 'Atomic diffusion by the dumb-bell mechanism in a concentrated random bcc alloy', Philosphical Magazine Letters, 80 65-72 (2000) [C1]
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2000 |
Murch GE, Belova IV, 'Tracer Correlation, collective correlation and vacancy wind factors in intermetallics taking the B2 structure', Defect and Fiffusion Forum, 179-180 1-16 (2000) [C1]
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1999 |
Belova IV, Murch GE, 'Relating tracer and chemical diffusion coefficients in intermetallic compounds', The Journal of Physics and Chemistry of Solids, 60 2023-2029 (1999) [C1]
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1999 |
Belova IV, Murch GE, 'Tracer diffusion via bound vacancy pairs in cation mixed ionic crystals', The Philosophical Magazine, 79 2681-2690 (1999) [C1]
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1999 |
Belova IV, Murch GE, 'Limits of the tracer diffusion coefficient ratio in highly ordered alloys and intermetallic compounds', The Philosophical Magazine A, 79 193-202 (1999) [C1]
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1999 |
Belova IV, Murch GE, 'Diffusion kinetics for migration by vacancy pairs in ionic crystals', The Philosophical Magazine A, 79 1509-1515 (1999) [C1]
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1999 |
Belova IV, Murch GE, 'Kinetic theory and simulation of the antistructural bridge mechanism in ordered alloys/intermetallic compounds of the B2, L1(2) and D0(3) structure', METALLOFIZIKA I NOVEISHIE TEKHNOLOGII, 21 36-40 (1999)
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1999 |
Belova IV, Murch GE, 'Kinetic theory and simulation of impurity diffusion in intermetallic compounds of the B2 and L1(2) structures', METALLOFIZIKA I NOVEISHIE TEKHNOLOGII, 21 41-45 (1999)
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1999 |
Murch GE, Belova IV, 'Diffusion mechanisms in intermetallic compounds', Materials Forum, 23 179-188 (1999) [C1]
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1999 |
Belova IV, Murch GE, 'Analysis of diffusion mechanisms in Ni_3Al, Ni_3Ge, and Ni_3Ga', Defect and Diffusion Forum, 177 59-68 (1999) [C1]
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1999 |
Murch GE, Belova IV, 'Kinetic Theory of diffusion by vacancy pairs in mixed ionic compounds with the CsCl structure', Radiation Efeects and Defects in Solids, 151 21-27 (1999) [C1]
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1998 |
Belova IV, Murch GE, 'An Interpretation of Tracer Diffusion in B-Cu-Zn', Acta Metallurgica Inc., 46 849-855 (1998) [C1]
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1998 |
Belova IV, Murch GE, 'The anti-structural bridge mechanism for diffusion in ordered alloys of the B2 type', Intermetallics, 6 115-119 (1998) [C1]
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1998 |
Belova IV, Murch GE, 'Percolation and the anti-structural bridge mechanism for diffusion in ordered alloys of the L12 type', Intermetallics, 6 403-411 (1998) [C1]
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1998 |
Belova IV, Murch GE, 'Tracer diffusion in alloys with the DO3 structure: application to Fe3Si and Cu3Sn', Journal of Physics and Chemistry of Solids, 59 1-6 (1998) [C1]
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1998 |
Belova IV, Murch GE, 'Test of the validity of the Darken/Manning relation for diffusion in ordered alloys taking the L12 structure', Philosophical Magazine A, 78 1085-1092 (1998) [C1]
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1998 |
Belova IV, Murch GE, 'Theory of diffusion kinetics in the bcc random alloy', Philosophical Magazine A, 77 1053-1065 (1998) [C1]
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1997 |
Belova IV, Murch GE, 'A Theory of Diffusion in the L12 Structure II: Tracer and Chemical Diffusion', Journal of Physics and Chemistry of Solids, 58 311-318 (1997) [C1]
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1997 |
Belova IV, Murch GE, 'A Theory of Diffusion in the L12 Structure I: Tracer Correlation Effects', Journal of Physics and Chemistry of Solids, 58 301-309 (1997) [C1]
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1997 |
Belova IV, Murch GE, 'Tracer Diffusion in the A15 Alloy Structure', Journal of Physics and Chemistry of Solids, 58 1383-1390 (1997) [C1]
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1997 |
Belova IV, Murch GE, 'The Manning Relations for Atomic Diffusion in a Binary Ordered Alloy', Philosophical Magazine A, 75 1715-1723 (1997) [C1]
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1997 |
Belova IV, Murch GE, 'A theory of impurity diffusion in intermetallic compounds and ordered alloys', BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 101 1325-1332 (1997)
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1997 |
Belova IV, Murch GE, 'Computer Simulation of the Impurity Form of the Correlation Factor in Alloys of the L12, DO3 and A15 types.', Berichte der Bunsen-Gesellschaft for Physikalische Chemie, 101 1339-1343 (1997) [C1]
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1997 |
Zhang L, Murch GE, 'Diffusion in the lattice gas .1. The Haven ratio', DEFECT AND DIFFUSION FORUM, 141 49-58 (1997)
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1997 |
Zhang L, Murch GE, 'Diffusion in the lattice gas .2. The isotope effect', DEFECT AND DIFFUSION FORUM, 141 59-64 (1997)
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1997 |
Belova IV, Murch GE, 'A theory of tracer diffusion in the Ising ordered alloy', DEFECT AND DIFFUSION FORUM, 143 309-314 (1997)
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1997 |
Belova IV, Murch GE, 'Analysis of Diffusion in Ni3Al and Ni3Ge', Defect and Diffusion Forum, 143 321-326 (1997) [C1]
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1997 |
Belova IV, Murch GE, 'Correlation Factors from Observable Diffusion Quantities in Ordered Alloys with the B2 Structure', Defect and Diffusion Forum, 143 315-319 (1997) [C1]
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1997 |
Belova IV, Murch GE, 'A General Method for Describing Diffusion Kinetics in Ordered Structures of Any Complexity', Defect and Diffusion Forum, 143 291-296 (1997) [C1]
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1996 |
Belova IV, Murch GE, 'Two approaches for the evaluation of collective diffusion correlation factors', PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 73 131-146 (1996)
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1996 |
Murch GE, 'Recent Advances in the Theory of Chemical Diffusion in Defective Solids', Solid State Ionics, 6 295-302 (1996) [C1]
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1996 |
Murch GE, Belova IV, 'Adaptation to the Ordered Alloy of Mannings Description of Diffusion in the Random Alloy', Materials Science Forum, 223 161-170 (1996) [C1]
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1996 |
Murch GE, Constable RA, 'Lattice correlation function analysis of the melodic incipits of Liszt and Chopin', Defect and Diffusion Forum, 138-139 19-34 (1996)
In this paper we explore certain aspects of structure in the melodic incipits of Liszt and Chopin by using lattice correlation functions. Statistically significant preferences for... [more]
In this paper we explore certain aspects of structure in the melodic incipits of Liszt and Chopin by using lattice correlation functions. Statistically significant preferences for the various scale degrees are found which depend on the location of the tone in the incipit especially the first. It is also shown that statistically significant pair correlations exist between any two tones (digrams) which decrease as a function of their distance apart. Correlation is shown to be still measurable at the sixth nearest neighbour. The distribution of three tone sequences (trigrams) is shown to be biased towards a fairly small number of possibilities. Notable is Chopin's much more frequent use of a trigram consisting of the nearest neighbour step mediant - supertonic - mediant. The calculated information theory redundancies consistently show higher values for Chopin than Liszt but this is only statistically supported for trigrams.
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1996 |
Murch GE, Belova IV, Zhang H, 'Collective correlation factors in the ising ordered alloy with the B2 structure', Defect and Diffusion Forum, 136-137 1-20 (1996)
Diffusion via vacancies in a binary b.c.c. ordered alloy was simulated using a Monte Carlo method. Collective correlation factors and the average cosines of the angle between the ... [more]
Diffusion via vacancies in a binary b.c.c. ordered alloy was simulated using a Monte Carlo method. Collective correlation factors and the average cosines of the angle between the first jump of a species and the second of the same species (diagonal) or of the other species (off-diagonal) were calculated, the latter for each sublattice as well as in an average sense. The cosine relations are generally not as successful in approximating the correlation factors as compared with the earlier tracer study by Murcli and Zhang. The cosine relations for the diagonal correlation factors are ia reasonable agreement if they are applied to the sublattice components of the correlation factor and the total correlation factor formed as the harmonic mean.
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1996 |
Murch GE, Belova IV, Zhang H, 'Collective Diffusion and the Vacancy-Wind Effect in Ordered Alloys with the B2 Structure', Defect and Diffusion Forum, 136 1-20 (1996) [C1] |
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1996 |
Belova IV, Murch GE, 'A Theory of Diffusion in the Ordered Alloy IIl: Chemical Diffusion', Philosophical Magazine A, 73 1699-1713 (1996) [C1]
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1996 |
Belova IV, Murch GE, 'A Theory of Diffusion in the Ordered Alloy II: Percolation and Tracer Diffusion', Philosophical Magazine A, 73 1223-1235 (1996) [C1]
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1996 |
Belova IV, Murch GE, 'A Theory of Diffusion in the Ordered Alloy I: Tracer Correlation Effects', Philosophical Magazine A, 73 117-129 (1996) [C1]
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1996 |
Belova IV, Murch GE, 'The Symmetry Properties of the Collective Diffusion Correlation Factors in the Random Alloy', Philosophical Magazine A, 73 101-115 (1996) [C1]
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1995 |
Belova IV, Murch GE, 'Diffusion in a Model of an Ordered Alloy', Philosophical Magazine A, 72 871-880 (1995) [C1]
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1995 |
QIN Z, MURCH GE, 'COMPUTER-SIMULATION OF CHEMICAL DIFFUSION IN A BINARY ALLOY WITH AN EQUILIBRIUM CONCENTRATION OF VACANCIES', PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 71 323-332 (1995)
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1995 |
MURCH GE, ZHANG H, 'COMPUTER-SIMULATION OF TRACER CORRELATION-EFFECTS IN ORDERED ALLOYS WITH THE B2 STRUCTURE', PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 72 249-265 (1995)
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1994 |
QIN Z, MURCH GE, 'COLLECTIVE COSINE RELATIONS AND THE DECAY OF THE COLLECTIVE CORRELATION PROCESS IN SOLID-STATE DIFFUSION', PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 70 481-491 (1994)
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1993 |
Belova IV, Murch GE, 'Thermal and Diffusion-Induced Stresses in Crystalline Solids', Journal of Applied Physics, 77 127-137 (1993) [C1]
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1993 |
QIN Z, MURCH GE, 'CORRELATION-EFFECTS IN DISLOCATION PIPE DIFFUSION .1. THEORY', PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 67 369-380 (1993)
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1993 |
QIN Z, MURCH GE, 'CORRELATION-EFFECTS IN DISLOCATION PIPE DIFFUSION .2. A MONTE-CARLO STUDY', PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 67 381-389 (1993)
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1993 |
QIN Z, MURCH GE, 'RELATIONS BETWEEN ATOMIC TRANSPORT-COEFFICIENTS IN A BINARY-SYSTEM', PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 67 757-776 (1993)
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1993 |
QIN Z, MURCH GE, 'DECAY OF THE TRACER CORRELATION PROCESS IN SOLID-STATE DIFFUSION', PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 67 777-788 (1993)
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1993 |
QIN Z, MURCH GE, 'COMPUTER-SIMULATION OF COLLECTIVE CORRELATION-EFFECTS FOR DIFFUSION IN A RANDOM ALLOY', PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 68 819-830 (1993)
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1993 |
QIN Z, MURCH GE, 'COMPUTER-SIMULATION OF TRACER DIFFUSION IN A BINARY ORDERED ALLOY WITH AN EQUILIBRIUM CONCENTRATION OF VACANCIES', PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 68 831-841 (1993)
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1993 |
QIN Z, MURCH GE, 'IMPURITY CORRELATION FACTORS AND THEIR RELATIONSHIP TO THE ISOTOPE EFFECT IN A BINARY ORDERED ALLOY', PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 68 677-688 (1993)
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1992 |
Murch GE, 'Diffusion-Limited Evaporation: A Monte Carlo Approach', High Temperature Science, 20 75-85 (1992) [C1]
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1992 |
LIM SH, MURCH GE, OATES WA, 'CONFIGURATIONAL THERMODYNAMICS OF VACANCY FORMATION IN SOLIDS BY MONTE-CARLO SIMULATION', JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 53 175-180 (1992)
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1992 |
LIM SH, MURCH GE, OATES WA, 'EQUILIBRIUM VACANCY CONCENTRATIONS IN NONSTOICHIOMETRIC B-2 COMPOUNDS BY MONTE-CARLO SIMULATIONS', JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 53 181-187 (1992)
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1992 |
QIN Z, MURCH GE, 'COLLECTIVE CORRELATION-EFFECTS IN SOLID-STATE DIFFUSION', PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 66 957-973 (1992)
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1991 |
ZHANG L, MURCH GE, 'IONIC-CONDUCTIVITY AND THE MIXED ALKALI EFFECT IN A BINARY-SYSTEM - A MONTE-CARLO STUDY', SOLID STATE IONICS, 47 125-135 (1991)
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1991 |
MURCH GE, 'COMPUTER-SIMULATION OF ATOMIC TRANSPORT IN IONIC SOLIDS - AN OVERVIEW', RADIATION EFFECTS AND DEFECTS IN SOLIDS, 119 753-758 (1991)
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1990 |
LIM SH, MURCH GE, OATES WA, 'THERMODYNAMIC PROPERTIES OF ORDERED CSCL-TYPE INTERMETALLIC COMPOUNDS FROM MONTE-CARLO SIMULATIONS', JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 51 1047-1052 (1990)
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1990 |
ZHANG L, MURCH GE, 'COMPUTER-SIMULATION OF DE-MIXING IN SOLID-SOLUTION OXIDES', PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 62 267-274 (1990)
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1990 |
LIDIARD AB, MURCH GE, QIN Z, ZHANG L, 'RELATIONS BETWEEN TRACER DIFFUSION-COEFFICIENTS AND PHENOMENOLOGICAL COEFFICIENTS IN A BINARY SUBSTITUTIONAL ALLOY', PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 62 595-604 (1990)
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1990 |
OATES WA, MURCH GE, LIM SH, 'A TEST-SITE METHOD FOR THE EVALUATION OF THE LATTICE-GAS PRESSURE IN MONTE-CARLO SIMULATIONS', PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 61 337-346 (1990)
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1990 |
LIM SH, MURCH GE, OATES WA, 'DIRECT EVALUATION OF CHEMICAL-POTENTIALS IN SUBSTITUTIONAL SOLID-SOLUTIONS FROM MONTE-CARLO SIMULATIONS', PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 62 159-172 (1990)
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1990 |
LIM SH, HASEBE M, MURCH GE, OATES WA, 'THERMODYNAMIC PROPERTIES OF BINARY-ALLOYS FROM MONTE-CARLO SIMULATIONS', PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 62 173-191 (1990)
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1990 |
CHATURVEDI DK, MURCH GE, 'MONTE-CARLO STUDY OF STATIC CORRELATIONS IN LATTICE GASES WITH NEAREST AND NEXT NEAREST NEIGHBOR EXCLUSION', SOLID STATE IONICS, 38 255-260 (1990)
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1990 |
LIM SH, MURCH GE, OATES WA, 'MONTE-CARLO CALCULATION OF PHASE-EQUILIBRIA IN TERNARY-SYSTEMS', CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 14 27-39 (1990)
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1989 |
LIM SH, MURCH GE, OATES WA, 'THERMODYNAMIC PROPERTIES OF TERNARY ALLOYS FROM MONTE-CARLO SIMULATIONS', JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 50 1251-1259 (1989)
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1989 |
ZHANG L, OATES WA, MURCH GE, 'COMPUTER-SIMULATION OF THE DIFFUSION ISOTOPE EFFECT IN A BINARY ORDERED ALLOY', PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 59 171-177 (1989)
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1989 |
ZHANG L, OATES WA, MURCH GE, 'A COMPUTER-SIMULATION STUDY OF MANNING RELATIONS IN A BINARY ALLOY WITH ORDER', PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 60 277-288 (1989)
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1989 |
MURCH GE, DYRE JC, 'CORRELATION-EFFECTS IN IONIC-CONDUCTIVITY', CRC CRITICAL REVIEWS IN SOLID STATE AND MATERIALS SCIENCES, 15 345-365 (1989)
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1989 |
LIM SH, MURCH GE, OATES WA, 'MONTE-CARLO CALCULATION OF THE FERRITE AUSTENITE EQUILIBRIUM IN FE-C ALLOYS', CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 13 139-147 (1989)
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1988 |
ZHANG L, OATES WA, MURCH GE, 'COMPUTER-SIMULATION OF CHEMICAL DIFFUSION IN AN ORDERED ALLOY', PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 58 937-946 (1988)
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1988 |
OATES WA, LIM SH, MURCH GE, 'DIRECT CALCULATION OF INCOHERENT PHASE-DIAGRAMS BY MONTE-CARLO SIMULATION', PHILOSOPHICAL MAGAZINE LETTERS, 57 11-16 (1988)
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1987 |
MURCH GE, CATLOW CRA, 'OXYGEN DIFFUSION IN UO2, THO2 AND PUO2 - A REVIEW', JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 83 1157-1169 (1987)
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1987 |
MURCH GE, OATES WA, 'AN ELASTIC-ENERGY-RELAXATION MONTE-CARLO HYBRID SCHEME OF COMPUTER-SIMULATION FOR SOLIDS', PHILOSOPHICAL MAGAZINE LETTERS, 56 187-190 (1987)
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1987 |
Murch GE, Oates WA, 'ELASTIC-ENERGY-RELAXATION MONTE CARLO HYBRID SCHEME OF COMPUTER SIMULATION FOR SOLIDS.', Philosophical Magazine Letters, 56 165-171 (1987)
We describe a new method of computer simulation which combines the methods of lattice statics and Monte Carlo importance-sampling. The method is illustrated with a calculation of ... [more]
We describe a new method of computer simulation which combines the methods of lattice statics and Monte Carlo importance-sampling. The method is illustrated with a calculation of the zero-Kelvin or configurational chemical potential in the linear deformable lattice gas.
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1986 |
MURRAY AD, MURCH GE, CATLOW CRA, 'A NEW HYBRID SCHEME OF COMPUTER-SIMULATION BASED ON HADES AND MONTE-CARLO - APPLICATION TO IONIC-CONDUCTIVITY IN Y-3+ DOPED CEO2', SOLID STATE IONICS, 18-9 196-202 (1986)
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1986 |
MURCH GE, DYRE JC, 'CORRELATION-EFFECTS IN TRACER DIFFUSION AND IONIC-CONDUCTIVITY', SOLID STATE IONICS, 20 203-207 (1986)
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1986 |
DYRE JC, MURCH GE, 'CORRELATION-EFFECTS IN TRACER DIFFUSION AND IONIC-CONDUCTIVITY .2.', SOLID STATE IONICS, 21 139-142 (1986)
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1985 |
Murch GE, 'Ionic Conductivity and Tracer Diffusion in a System Containing Random Traps', Journal of Physics and Chemistry of Solids, 46 53-59 (1985) [C1]
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1985 |
Murch GE, Rothman SJ, 'Grain Boundary Diffusion at High Densities of Grain Boundaries', Diffusion and Defect Data, 42 17-28 (1985) [C1] |
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1985 |
Murch GE, 'Comments on an Analysis of the Stoichiometry and Temperature Dependence of Cation Diffusion in Wustite, Fe1-delta O', Physical Review B, 32 4237-4238 (1985) [C1] |
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1984 |
MURCH GE, 'THE DIFFUSION EQUATION - A RANDOM-WALK METHOD OF SOLUTION', JOURNAL OF METALS, 36 79-79 (1984) |
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1984 |
SATO H, MURCH GE, 'TRACER DIFFUSION IN AN ORDERED ALLOY - APPLICATION OF THE PATH PROBABILITY AND MONTE-CARLO METHODS', JOURNAL OF METALS, 36 3-3 (1984) |
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1984 |
MURCH GE, 'DIFFUSION-LIMITED-EVAPORATION - THE EFFECT OF A CONCENTRATION DEPENDENT DIFFUSION-COEFFICIENT', JOURNAL OF METALS, 36 36-36 (1984) |
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1984 |
Murch GE, 'Monte Carlo Calculation of Correlation and Vacancy-Wind Effects in Diffusion', Materials Science Forum, 1 199-209 (1984) [C1]
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1984 |
Murch GE, Rothman SJ, 'Application of the Monte Carlo Method to Solid State Diffusion: A Tutorial Approach', Nontraditional Methods in Diffusion, 281-305 (1984) [C1]
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1984 |
Murch GE, 'Some Tracer Correlation Factors in the FCC Lattice', Journal of Physics and Chemistry of Solids, 45 451-452 (1984) [C1]
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1984 |
Murch GE, 'Diffusion Correlation and Isotope Effects in High Defect Content Solids', Philiosophical Magazine A, 49 21-29 (1984) [C1]
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1983 |
MURCH GE, ROTHMAN SJ, 'APPLICATION OF THE MONTE-CARLO METHOD TO SOLID-STATE DIFFUSION', JOURNAL OF METALS, 35 A42-A42 (1983)
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1983 |
Murch GE, 'A Computer Simulated Random Walk Analysis of Diffusion in Dislocations', Diffusion and Defect Data, 32 1-8 (1983) [C1] |
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1983 |
Murch GE, 'Oxygen Diffusion in Uranium Dioxide: An Overview', Diffusion and Defect Data, 32 9-19 (1983) [C1] |
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1983 |
MURCH GE, 'THE EXACT NERNST-EINSTEIN EQUATIONS AND THE INTERPRETATION OF CROSS PHENOMENOLOGICAL COEFFICIENTS IN UNARY, BINARY, AND AMBIPOLAR SYSTEMS', RADIATION EFFECTS AND DEFECTS IN SOLIDS, 73 299-305 (1983)
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1982 |
Murch GE, 'Chemical Diffusion in a One-Dimensional Lattice With Two Sites Inequivalent', Journal of Physics and Chemistry of Solids, 43 773-776 (1982) [C1]
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1982 |
Murch GE, 'Correlation Effects in Diffusion in a Two-Sublattice Structure', Journal of Physics and Chemistry of Solids,, 43 243-247 (1982) [C1]
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1982 |
Murch GE, 'The Nernst-Einstein Relation in High Defect Content Solids', Philosophical Magazine A, 45 685-692 (1982) [C1]
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1982 |
Murch GE, 'Computer Simulation of Tracer Diffusion in a Concentrated Alloy With Short Range Order', Philosophical Magazine A, 45 941-956 (1982) [C1]
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1982 |
Murch GE, 'Computer Simulation of Tracer Diffusion in a Concentrated Alloy With Long Range Order', Philosophical Magazine A, 46 565-573 (1982) [C1]
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1982 |
Murch GE, 'Computer Simulation of the Vacancy-Wind Effect in a Concentrated Alloy With Long and Short Range Order', Philosophical Magazine A, 46 575-582 (1982) [C1]
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1982 |
Murch GE, 'An Expression for the Vacancy-Wind Effect in Diffusion in a Binary Substitutional Alloy', Philosophical Magazine A, 46 151-159 (1982) [C1]
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1982 |
Murch GE, 'A Computer Simulation Study of the Temperature Dependence of the Tracer Diffusivity and Haven Ratio in a Model of a Highly Defective Solid', Philosophical Magazine A, 45 929-940 (1982) [C1]
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1982 |
Murch GE, 'A Computer Simulation Study of the Behaviour of the Haven Ratio Near Order/Disorder Transitions in Highly Defective Solids', Philosophical Magazine A, 45 699-709 (1982) [C1]
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1982 |
Murch GE, 'An expression for the vacancy-wind effect in diffusion in a binary substitutional alloy', Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties, 46 151-159 (1982)
A general expression is derived for the vacancy-wind factor which occurs in the equation linking the intrinsic diffusion coefficient, the tracer diffusion coefficient, and the the... [more]
A general expression is derived for the vacancy-wind factor which occurs in the equation linking the intrinsic diffusion coefficient, the tracer diffusion coefficient, and the thermodynamic factor in a binary substitutional alloy. The expression leads immediately to the binary analogue of the exact Nernst-Einstein equation derived recently by Murch in the unary system. A realization by Monte Carlo computer simulation of the expression was made for the random-alloy model. The results obtained were in excellent agreement with the results of the analysis by Manning. © 1982 Taylor & Francis Group, LLC.
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1982 |
MURCH GE, 'DIFFUSION AND THE VACANCY-WIND EFFECT IN A CONCENTRATED BINARY ALLOY WITH ORDER', JOURNAL OF METALS, 34 3-3 (1982) |
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1982 |
Murch GE, 'The Haven Ratio in Fast Ion Conductors', Solid State Ionics, 7 177-198 (1982) [C1]
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1981 |
Murch GE, 'Self-Diffusion in Nonstoichiometric Compounds', Journal of Physics and Chemistry of Solids, 42 227-231 (1981) [C1]
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1981 |
Murch GE, Rothman SJ, 'Diffusion, Correlation and Percolation in a Random Alloy', Philosophical Magazine A, 43 229-238 (1981) [C1]
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1981 |
Murch GE, 'A Monte Carlo Study of Diffusion in a Model of an Ordered Adsorbate', Philosophical Magazine A, 43 871-882 (1981) [C1]
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1981 |
Murch GE, 'The Haven Ratio in the Vicinity of Order/Disorder Transitions in Some Two-Dimensional Lattice Gases', Solid State Ionics, 5 117-120 (1981) [C1]
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1980 |
Murch GE, 'Carbon Diffusion in Hyperstoichiometric Uranium Carbide', Journal of Nuclear Materials, 58 244-245 (1980) [C1]
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1980 |
MURCH GE, 'HIGH-TEMPERATURE THERMODYNAMIC PROPERTIES OF THE UC-2-]2 PHASE - COMMENT', JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 41 411-411 (1980)
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1980 |
Murch GE, 'Comments on "high-temperature thermodynamic properties of the UC
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1980 |
Murch GE, 'Comments on the High Temperature Thermodynamics of the UC1_2 Phase', Journal of Physics and Chemistry of Solids, 41 (1980) [C1] |
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1980 |
Murch GE, Thorn RJ, 'Relation between Orbital Binding Energies and Ionicities in Alkali and Alkaline Earth Fluorides', Journal of Physics and Chemistry of Solids, 41 785-791 (1980) [C1]
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1980 |
Murch GE, 'Diffusion in Highly Defective Solids: the Haven Ratio in the Athermal Lattice Gas', Philosophical Magazine, 41 701-711 (1980) [C1]
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1980 |
Murch GE, 'Chemical Diffusion in Highly Defective Solids', Philosophical Magazine A, 41 157-163 (1980) [C1]
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1980 |
MURCH GE, 'COMPUTER-SIMULATION OF BULK AND SURFACE CHEMICAL DIFFUSION OF LIGHT-ATOMS IN METALS', JOURNAL OF METALS, 32 14-14 (1980) |
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1980 |
ROTHMAN SJ, NOWICKI LJ, MURCH GE, 'SELF-DIFFUSION IN AUSTENITIC FE-CR-NI ALLOYS', JOURNAL OF PHYSICS F-METAL PHYSICS, 10 383-398 (1980)
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1980 |
Murch GE, 'Computer Simulation of the Diffusion Behaviour of an Ordered Absorbate', Ordering in Two Dimensions, 323-325 (1980) [C1] |
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1979 |
Murch GE, 'A Monte Carlo Demonstration of Diffusion in an Electric Field', American Journal of Physics, 47 958-960 (1979) [C1]
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1979 |
Murch GE, 'A Monte Carlo Calculation as an Aid in Teaching Solid State Diffusion', American Journal of Physics, 97 78-80 (1979) [C1]
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1979 |
Murch GE, Thorn RJ, 'A Model for the Carbon Activity in Nonstoichiometric Thorium Carbide', Journal of Nuclear Materials, 82 430-434 (1979) [C1]
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1979 |
Murch GE, 'Calculation of the Correlation Factor for a Carbon Diffusion Mechanism in Hyperstoichiometric Uranium Carbide', Journal of Nuclear Materials, 57 239-242 (1979) [C1]
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1979 |
Murch GE, Thorn RJ, 'Computer Simulation of the Carbon Diffusivity in Austenite', Journal of Physics and Chemistry of Solids, 40 389-391 (1979) [C1]
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1979 |
Murch GE, Thorn RJ, 'Calculation of the Diffusion Correlation Factor by Monte Carlo Methods', Philosophical Magazine A, 39 673-677 (1979) [C1]
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1979 |
Murch GE, Thorn RJ, 'Isothermal Transport in the Lattice Gas', Philosophical Magazine A, 40 477-484 (1979) [C1]
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1979 |
Murch GE, Thorn RJ, 'Computer Simulation of the Drift Mobility of an Ionic Impurity in an Electric Field', Philosophical Magazine A, 39 259-264 (1979) [C1]
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1979 |
Murch GE, Thorn RJ, 'Physical Correlation Effects in the Lattice Gas', Solid State Ionics, 1 333-335 (1979) [C1] |
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1979 |
Murch GE, 'A Relation between the Activation Energy for Self Diffusion and the Partial Molar Energy in Interstitial Solid Solutions', Acta Metallurgica, 27 1701-1704 (1979) [C1]
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1979 |
Murch GE, Thorn RJ, 'Computer Simulation of the Carbon Activity in Austenite', Acta Metallurgica, 27 201-204 (1979) [C1]
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1978 |
MURCH GE, THORN RJ, 'COMPUTER-SIMULATION OF IONIC-CONDUCTIVITY', JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 125 C130-C130 (1978) |
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1978 |
Murch GE, Thorn RJ, 'Petit and Grand Ensemble Monte Carlo Calculation of the Thermodynamics of the Simple Cubic Lattice Gas', Journal of Computational Physics, 29 237-244 (1978) [C1]
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1978 |
Murch GE, Thorn RJ, 'The Co-operative Nature of Interstitial Diffusion in Metals', Journal of Nuclear Materials, 69-70 571-572 (1978) [C1] |
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1978 |
Murch GE, Thorn RJ, 'The Mechanism of Oxygen Diffusion in Near Stoichiometric Uranium Dioxide', Journal of Nuclear Materials, 11 219-226 (1978) [C1]
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1978 |
Murch GE, Thorn RJ, 'Drift Mobility Correlation in a Simple Cubic Lattice', Physics and Chemistry of Solids, 39 1301-1305 (1978) [C1]
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1978 |
Murch GE, Thorn RJ, 'Monte Carlo Calculation of the Simultaneous Ionic Conductivity and Tracer Diffusion in b-Alumina', Philosophical Magazine, 37 85-93 (1978) [C1]
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1978 |
Murch GE, Thorn RJ, 'Computer Simulation of the Correlation Factor for Impurity Diffusion', Philosophical Magazine, 38 125-130 (1978) [C1]
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1977 |
Murch GE, Thorn RJ, 'Computer Simulation of the Carbon Activity and Transport in UCx', Transactions of the American Nuclear Society, 27 299-300 (1977) |
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1977 |
Murch GE, Thorn RJ, 'Interstitial Solute Diffusion in Metals', Journal of Physics and Chemistry of Solids, 38 789-793 (1977) [C1]
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1977 |
MURCH GE, THORN RJ, 'MONTE-CARLO STUDY OF SODIUM DIFFUSION IN BETA-ALUMINA', PHILOSOPHICAL MAGAZINE, 36 517-527 (1977)
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1977 |
Murch GE, Thorn RJ, 'Diffusional Aspects of Nonstoichiometry: a Model for UCx', Philosophical Magazine, 35 1441-1451 (1977) [C1]
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1977 |
Murch GE, Thorn RJ, 'Computer Simulation of Sodium Diffusion in Beta"-Alumina', Philosophical Magazine, 35 493-502 (1977) [C1]
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1977 |
Murch GE, Thorn RJ, 'Computer Simulation of Ionic Conductivity: Application to Beta-Alumina', Philosophical Magazine, 36 529-539 (1977) [C1]
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1977 |
Murch GE, 'A Monte Carlo Analysis of Sodium Diffusion in b-Alumina', Philosophical Magazine, 36 512-527 (1977) [C1] |
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1977 |
Murch GE, Thorn RJ, 'Computer simulation of sodium diffusion in ß -alumina', Philosophical Magazine, 35 493-502 (1977)
The correlation factor, f, the vacancy availability factor, V, and the jump frequency factor, W, for diffusion of sodium ions in ß¿-alumina have been calculated as functions of co... [more]
The correlation factor, f, the vacancy availability factor, V, and the jump frequency factor, W, for diffusion of sodium ions in ß¿-alumina have been calculated as functions of composition and temperature through the application of a Monte Carlo method to a model of nearest neighbour interactions. The results for V and W are in good agreement with those obtained from the pair approximation to the path probability method of Sato and Kikuchi (1971), but results for f are in substantial disagreement because the calculations of these authors do not include the mathematics of the ordered region. © 1977, Taylor & Francis Group, LLC. All rights reserved.
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1976 |
Murch GE, Thorn RJ, 'Thermodynamics of Nonstoichiometry: a Model for UCx', Philosophical Magazine, 34 299-309 (1976) [C1]
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1976 |
Murch GE, Thorn RJ, 'Computer Simulation of the Chemical Potential', Nuclear Metallurgy, 20 245-251 (1976) [C1]
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1975 |
Murch GE, 'Comments on the Mechanism of Self-Diffusion of Carbon in Hyperstoichiometric Uranium Carbide', Journal of Nuclear Materials, 55 355-356 (1975) [C1]
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1975 |
Debruin HJ, Murch GE, Bakker H, Van Der Meij LJ, 'Diffusion Correlation in Random Alloys', Thin Solid Films, 25 47-62 (1975) [C1]
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1975 |
Murch GE, 'A Monte Carlo Analysis of Diffusion and Thermodynamics in UO2+x', Philiosophical Magazine, 32 1129-1140 (1975) [C1]
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1975 |
Murch GE, Bradhurst DH, Debruin HJ, 'Oxygen Self-Diffusion in Nonstoichiometric Uranium Dioxide', Philosophical Magazine, 32 1141-1150 (1975) [C1]
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1974 |
Murch GE, Rolls JM, Debruin HJ, 'Diffusion in Nonstoichiometric Solids: a Monte Carlo Analysis for Pyrrhotite', Philosophical Magazine, 29 337-348 (1974) [C1]
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1973 |
Debruin HJ, Murch GE, 'Diffusion Correlation Effects in Nonstoichiometric Solids', The Philosophical Magazine, 27 1475-1488 (1973) [C1]
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