2019 
Movahedi N, Taherishargh M, Belova IV, Murch GE, Fiedler T, 'Mechanical and microstructural characterization of an AZ91activated carbon syntactic foam', Materials, 12 (2019) [C1]



2019 
Sarder U, Ahmed T, Wang WY, Kozubski R, Liu ZK, Belova IV, Murch GE, 'Mass and thermal transport in liquid CuAg alloys', PHILOSOPHICAL MAGAZINE, 99 468491 (2019) [C1]



2018 
Paul TR, Belova IV, Murch GE, 'Analysis of diffusion in high entropy alloys', MATERIALS CHEMISTRY AND PHYSICS, 210 301308 (2018) [C1]



2018 
Momenzadeh L, Moghtaderi B, Belova IV, Murch GE, 'Determination of the lattice thermal conductivity of the TiO
© 2018 In this study, the structure of the lattice thermal conductivity of two TiO2polymorphs, namely rutile and anatase, is determined by using equilibrium molecular dynamics sim... [more]
© 2018 In this study, the structure of the lattice thermal conductivity of two TiO2polymorphs, namely rutile and anatase, is determined by using equilibrium molecular dynamics simulations in conjunction with the GreenKubo formalism. The most reliable potential parameters are used to describe the interatomic potentials. The results are investigated over a wide temperature range, from 200 to 800 K, with a 100 K temperature step. As titanium dioxide is an anisotropic material, all of the parameters are investigated in both the a and cdirections. The raw data for the heat current autocorrelation function is analysed to determine the structure of the lattice thermal conductivity. It is revealed that the lattice thermal conductivity of the TiO2polymorphs can be decomposed into three contributions due to the acoustic shortrange and longrange phonon and optical phonon modes. These three contributions can be presented in the form of simple kinetic formulae consisting of the products of the heat capacity, the square of the average phonon velocity and the average relaxation time of the acoustic short and longrange phonon and optical phonon modes. In particular, it is shown that the average phonon velocities of the acoustic short and longrange phonon and optical phonon modes are approximately equal to each other and can be expressed through the secondorder fluctuations of the heat current vector. The effects of different simulation cell sizes at different temperatures on the lattice thermal conductivity are also investigated. Finally, the results from this work are compared with the experimental data and good agreement is found.



2018 
Belova IV, Heuskin D, Sondermann E, Ignatzi B, Kargl F, Murch GE, Meyer A, 'Combined interdiffusion and selfdiffusion analysis in AlCu liquid diffusion couple', Scripta Materialia, 143 4043 (2018) [C1]



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 170179 (2018) [C1]



2018 
Schulz EA, Mehta A, Belova IV, Murch GE, Sohn Y, 'Simultaneous Measurement of IsotopeFree Tracer Diffusion Coefficients and Interdiffusion Coefficients in the CuNi System', JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, 39 862869 (2018) [C1]



2018 
Ahmed T, Wang WY, Kozubski R, Liu ZK, Belova IV, Murch GE, 'Interdiffusion and thermotransport in NiAl liquid alloys', PHILOSOPHICAL MAGAZINE, 98 22212246 (2018) [C1]



2017 
Sowa P, Biborski A, Kozlowski M, Kozubski R, Belova IV, Murch GE, 'Atomistic origin of the thermodynamic activation energy for selfdiffusion and orderorder relaxation in intermetallic compounds I: analytical approach', PHILOSOPHICAL MAGAZINE, 97 13611374 (2017) [C1]



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 5560 (2017) [C1]



2017 
Sowa P, Biborski A, Kozlowski M, Kozubski R, Belova IV, Murch GE, 'Atomistic origin of the thermodynamic activation energy for selfdiffusion and orderorder relaxation in intermetallic compounds II: Monte Carlo simulation of B2ordering binaries', PHILOSOPHICAL MAGAZINE, 97 13751397 (2017) [C1]



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 230247 (2017) [C1]



2017 
Ochsner A, Belova IV, Murch GE, 'Preface', JOURNAL OF NANO RESEARCH, 47 (2017)



2017 
Broxtermann S, Taherishargh M, Belova IV, Murch GE, Fiedler T, 'On the compressive behaviour of high porosity expanded PerliteMetal Syntactic Foam (PMSF)', JOURNAL OF ALLOYS AND COMPOUNDS, 691 690697 (2017) [C1]



2016 
Taherishargh M, Vesenjak M, Belova IV, KrstulovicOpara L, Murch GE, Fiedler T, 'In situ manufacturing and mechanical properties of syntactic foam filled tubes', Materials and Design, 99 356368 (2016) [C1]
© 2016 Elsevier Ltd. Novel foam filled tubes were manufactured via a highly reproducible and cost effective in situ process. Stainless steel tubes were filled with ultralight poro... [more]
© 2016 Elsevier Ltd. 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. Quasistatic uniaxial compression testing was applied on the foam, empty tube, and foamfilled tube samples. Additional samples were subjected to quasistatic and dynamic threepoint bending tests. The results of the quasistatic 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 foamfilled tubes. Foamfilling 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.



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 596619 (2016) [C1]



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 29692985 (2016) [C1]
© 2016 Informa UK Limited, trading as Taylor & Francis Group. In this paper, a new, lighter, version of the highly accurate Moleko, Allnatt and Allnatt formalism for describ... [more]
© 2016 Informa UK Limited, trading as Taylor & Francis Group. 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 5component 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) highentropy alloys.



2016 
Paul TR, Belova IV, Murch GE, 'Random alloy diffusion kinetics for the application to multicomponent alloy systems', Philosophical Magazine, 96 12281244 (2016) [C1]
© 2016 Informa UK Limited, trading as Taylor & Francis Group. In this paper, extensive Monte Carlo simulation results are reported on tracer and collective diffusion correla... [more]
© 2016 Informa UK Limited, trading as Taylor & Francis Group. 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, selfconsistent 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.



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 38243835 (2016) [C1]



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 30543074 (2016) [C1]
© 2016 Informa UK Limited, trading as Taylor & Francis Group. Equilibrium molecular dynamics simulation in conjunction with the GreenKubo formalism is employed to study the... [more]
© 2016 Informa UK Limited, trading as Taylor & Francis Group. Equilibrium molecular dynamics simulation in conjunction with the GreenKubo formalism is employed to study the transport properties of a model Ni50Al50 melt with the embeddedatom 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 embeddedatom 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 crosscoupled 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.



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 258265 (2015) [C1]
© 2015 Elsevier B.V. Abstract A novel metallic syntactic foam is produced using a countergravity infiltration casting method. To this end, expanded perlite particles are combined... [more]
© 2015 Elsevier B.V. Abstract A novel metallic syntactic foam is produced using a countergravity 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 microcomputed 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 nondestructive 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 quasielastic 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.



2015 
Ahmed T, Belova IV, Evteev AV, Levchenko EV, Murch GE, 'Comparison of the SauerFreise and Hall Methods for Obtaining Interdiffusion Coefficients in Binary Alloys', Journal of Phase Equilibria and Diffusion, 36 366374 (2015) [C1]
© 2015, ASM International. In the present paper (1) the Hall method (HM) (specifically designed for determining the interdiffusion coefficient at the low and high composition limi... [more]
© 2015, ASM International. 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, BoltzmannMatano (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.



2015 
Boccardi E, Belova IV, Murch GE, Boccaccini AR, Fiedler T, 'Oxygen diffusion in marinederived tissue engineering scaffolds', Journal of Materials Science: Materials in Medicine, 26 (2015) [C1]
© 2015, Springer Science+Business Media New York. This paper addresses the computation of the effective diffusivity in new bioactive glass (BG) based tissue engineering scaffolds.... [more]
© 2015, Springer Science+Business Media New York. 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.



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 2839428406 (2015) [C1]
© 2015 the Owner Societies. Freesurfaceinduced L10 chemical longrange ordering phenomena in a nanolayer, a nanowire and a cubic nanoparticle of FePt were studied by means of Mo... [more]
© 2015 the Owner Societies. Freesurfaceinduced L10 chemical longrange 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 nearestneighbor and nextnearestneighbor 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 cvariant L10 superstructure ((001)oriented monatomic planes), or completely disordered in the fcc crystalline structure. Vacancymediated creation of equilibrium atomic configurations was modelled by relaxing the systems at temperatures below the 'orderdisorder' transition point using the Glauber algorithm implemented with the vacancy mechanism of atomic migration. The (100)typesurfaceinduced heterogeneous nucleation of L10order domains was observed and quantified by means of an original parameterization enabling selective determination of volume fractions of particular L10variants. Due to the specific competition between the three kinds of (100)type free surfaces, the initial cL10 variant longrange 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 L10variant domains at the surfaces and almost homogeneous longrange order in the inner volume. The analysis of correlation effects revealed that chemical ordering was initiated at the free surfaces.



2015 
Taherishargh M, Belova IV, Murch GE, Fiedler T, 'Pumice/aluminium syntactic foam', Materials Science and Engineering A, 635 102108 (2015) [C1]
© 2015 Elsevier B.V. A novel filler material is introduced to produce high strength metalmatrix syntactic foam. Packed beds of pumice particles, a lowcost natural porous volcani... [more]
© 2015 Elsevier B.V. A novel filler material is introduced to produce high strength metalmatrix syntactic foam. Packed beds of pumice particles, a lowcost natural porous volcanic glass, with the size range of 2.84mm were infiltrated with molten aluminium alloy. The resulting syntactic foams were subjected to microstructural observations and chemical analysis. Furthermore, quasistatic 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.



2015 
Evteev AV, Levchenko EV, Momenzadeh L, Sohn Y, Belova IV, Murch GE, 'Molecular dynamics study of phononmediated thermal transport in a Ni
© 2014 Taylor & Francis. The phononmediated contribution to the thermal transport properties of liquid NiAl alloy is investigated in detail over a wide temperature range. T... [more]
© 2014 Taylor & Francis. The phononmediated 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 GreenKubo formalism and one of the most reliable embeddedatom method potentials for the intermetallic alloy. The phononmediated 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 phononmediated 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.



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 10091014 (2015) [C1]
© 2015 Elsevier Ltd. Abstract This paper addresses the thermal properties of syntactic metal foam made by embedding expanded perlite particles in A356 aluminium matrix. Lattice Mo... [more]
© 2015 Elsevier Ltd. 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 microcomputed 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 steadystate 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.



2015 
Belova IV, Sohn YH, Murch GE, 'Measurement of tracer diffusion coefficients in an interdiffusion context for multicomponent alloys', Philosophical Magazine Letters, 95 416424 (2015) [C1]
© 2015 © 2015 Taylor and Francis. A recently developed novel approach of simultaneous analysis of isotope and interdiffusion profiles in binary alloy systems is significantly adva... [more]
© 2015 © 2015 Taylor and Francis. 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 selfdiffusion 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 SauerFreise 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 highentropy alloys.



2015 
Levchenko EV, Evteev AV, Momenzadeh L, Belova IV, Murch GE, 'Phononmediated 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 fluctuationdissipation theorem, we extend our analysis in this paper into the frequency domain to predict the power spectra of equilibrium fluctuations associated with the phononmediated 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.



2015 
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 294303 (2015) [C1]
© 2014 Elsevier Ltd. Packed beds of expanded perlite (EP) particles with three different size ranges (11.4, 22.8, and 45.6. mm) have been infiltrated with molten Al to produce ... [more]
© 2014 Elsevier Ltd. Packed beds of expanded perlite (EP) particles with three different size ranges (11.4, 22.8, and 45.6. 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 (725). It also influences the microstructural characteristics of the cellwall alloy and the homogeneity of the cellwall geometry. Enhanced microstructural characteristics and a greater geometrical homogeneity of the cellwall 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 stressstrain 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.



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 229236 (2015) [C1]
© 2014 Elsevier B.V. All rights reserved. The vibrational contribution to the thermal transport properties of liquid Cu is investigated in detail in the temperature range 1300180... [more]
© 2014 Elsevier B.V. All rights reserved. The vibrational contribution to the thermal transport properties of liquid Cu is investigated in detail in the temperature range 13001800 K. The calculations are performed in the framework of equilibrium molecular dynamics making use of the GreenKubo formalism and one of the most reliable embeddedatom 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 × 107 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 0.70.5% in the temperature range of 14001800 K. Furthermore, the applicability of some simple theoretical treatments of vibrational thermal transport in liquid Cu is discussed.



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]
© 2015, Springer Science+Business Media New York. This paper addresses the mechanical behavior of robocast PCLBioglass<sup>®</sup> scaffolds. These structures can be ... [more]
© 2015, Springer Science+Business Media New York. This paper addresses the mechanical behavior of robocast PCLBioglass<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, microcomputed tomography scans of actual samples are conducted. The resulting threedimensional 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 microcomputed 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.



2015 
Fiedler T, Videira AC, Bártolo P, Strauch M, Murch GE, Ferreira JMF, 'On the mechanical properties of PLCbioactive glass scaffolds fabricated via BioExtrusion', Materials Science and Engineering C, 57 288293 (2015) [C1]
© 2015 Elsevier B.V. Abstract This paper addresses the mechanical characterization of polycaprolactone (PCL)bioglass (FastOs®BG) composites and scaffolds intended for use in tiss... [more]
© 2015 Elsevier B.V. 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 selfhealing 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 uniaxial compressive testing was conducted. Tests were performed at low strain rates corresponding to quasistatic 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.



2015 
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Twofluid nature of phonon heat conduction in a monatomic lattice', Philosophical Magazine, 95 25712595 (2015) [C1]
© 2015 Taylor & Francis. The thermal resistance of a crystal lattice with a monatomic unit cell due to threephonon scattering processes is investigated in detail theoretica... [more]
© 2015 Taylor & Francis. The thermal resistance of a crystal lattice with a monatomic unit cell due to threephonon 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 GreenKubo 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 threephonon 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.



2014 
Kulkarni NS, Bruce Warmack RJ, Radhakrishnan B, Hunter JL, Sohn Y, Coffey KR, et al., 'Overview of SIMSBased Experimental Studies of Tracer Diffusion in Solids and Application to Mg SelfDiffusion', Journal of Phase Equilibria and Diffusion, 35 762778 (2014) [C1]
© 2014, ASM International. Tracer diffusivities provide the most fundamental information on diffusion in materials, and are the foundation of robust diffusion databases that enabl... [more]
© 2014, ASM International. 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 thinfilm technique for tracer diffusion is based on the use of enriched stable isotopes that can be accurately profiled using SIMS. An overview of the thinfilm 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 ShewmonRhines diffusion capsule for annealing Mg and an ultrahigh 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 heatup and cooldown times during tracer diffusion annealing is discussed. The nonlinear fitting of a SIMS depth profile data using the thinfilm 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 selfdiffusion data obtained using the lowtemperature SIMS measurements from this study and the hightemperature radiotracer measurements of Shewmon and Rhines (Trans. AIME 250:10211025, 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).



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 449478 (2014) [C1]
© 2014 Institute of Materials, Minerals and Mining and ASM International. Hydrogen is expected to become a commonly used energy carrier on the global scale in the near future. How... [more]
© 2014 Institute of Materials, Minerals and Mining and ASM International. 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 TiO2based 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 performancerelated properties (KPPs) in order to enhance the lightinduced 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 highperformance POSs can be achieved through a multidisciplinary approach. It is shown that defect disorder has a critical effect on the lightinduced reactivity of POSs and the solar energy conversion. Therefore, defect engineering may be applied in the development of highperformance POSs. This work considers the hurdles in the development of highperformance 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.



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 826833 (2014) [C1]



2014 
Allnatt AR, Belova IV, Murch GE, 'Diffusion kinetics in dilute binary alloys with the h.c.p. crystal structure', Philosophical Magazine, 94 24872504 (2014) [C1]
In this paper, an extended version of the matrix method is derived in order to address diffusion kinetics for the full anisotropic threedimensional 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 threedimensional h.c.p. structure. It is shown that the diffusion anisotropy can be properly addressed with a model of 13 atomvacancy frequencies which is an extended version of the wellknown 5frequency 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 crosscheck some of the results of the matrix method. Applications of the proposed model to experimental diffusion data are discussed. © 2014 Taylor & Francis.



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 3540 (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. Microcomputed 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 microcrack 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.



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 energyrelated 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 energyrelated 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.



2014 
Sulong MA, Vesenjak M, Belova IV, Murch GE, Fiedler T, 'Compressive properties of Advanced Pore Morphology (APM) foam elements', MATERIALS SCIENCE AND ENGINEERING ASTRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 607 498504 (2014) [C1]



2014 
Taherishargh M, Belova IV, Murch GE, Fiedler T, 'Lowdensity expanded perlitealuminium syntactic foam', Materials Science and Engineering A, 604 127134 (2014) [C1]
This paper addresses an innovative syntactic foam (SF) formed by countergravity infiltration of a packed bed of lowcost expanded perlite (EP) particles with molten A356 aluminiu... [more]
This paper addresses an innovative syntactic foam (SF) formed by countergravity infiltration of a packed bed of lowcost 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 EPmetal interface. Under compression, EP/A356 syntactic foam shows stressstrain 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.



2014 
Fiedler T, Belova IV, Rawson A, Murch GE, 'Optimized Lattice Monte Carlo for thermal analysis of composites', Computational Materials Science, 95 207212 (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.



2014 
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 25732578 (2014) [C1]
© 2014, Springer Science+Business Media New York. Tissue engineering scaffolds are designed to support tissue selfhealing within physiological environments by promoting the attac... [more]
© 2014, Springer Science+Business Media New York. Tissue engineering scaffolds are designed to support tissue selfhealing 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.



2014 
Taherishargh M, Belova IV, Murch GE, Fiedler T, 'On the mechanical properties of heattreated expanded perlitealuminium syntactic foam', MATERIALS & DESIGN, 63 375383 (2014) [C1]



2014 
Sowa P, Biborski A, Kozubski R, Levchenko EV, Evteev AV, Belova IV, Murch GE, 'Semigrand Canonical and Kinetic Monte Carlo simulations of binary B2ordered nanofilms with triple defects', Intermetallics, 55 4048 (2014) [C1]
Equilibrium atomic configurations and the kinetics of "order order" and surface segregation processes in B2ordering stoichiometric A50 at.%B binary thin films are inv... [more]
Equilibrium atomic configurations and the kinetics of "order order" and surface segregation processes in B2ordering stoichiometric A50 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 Isingtype Hamiltonian with previously evaluated pairinteraction energy parameters yielding the effect of "tripledefect disordering". The SGCMC simulations provide equilibrium vacancy concentration and atomic configuration in the films with Batom 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 SGCMCdetermined equilibrium vacancy concentration reveal very slow relaxation of the films towards equilibrium configuration. The Btermination of the (100) free surfaces is produced by Aatom diffusion inwards into the films mediated by vacancies segregating on surfaces. © 2014 Elsevier Ltd. All rights reserved.



2014 
Evteev AV, Levchenko EV, Belova IV, Kozubski R, Liu ZK, Murch GE, 'Thermotransport in binary system: Case study on Ni
© 2014 Taylor and Francis. The formalism of thermotransport in a binary system is analysed. Focus is put on a detailed consideration of the heat of transport parameter characteriz... [more]
© 2014 Taylor and Francis. 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 GreenKubo formalism to evaluate the heat transport properties of the model within the temperature range of 15004000 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.



2014 
Belova IV, Kulkarni NS, Sohn YH, Murch GE, 'Simultaneous tracer diffusion and interdiffusion in a sandwichtype configuration to provide the composition dependence of the tracer diffusion coefficients', Philosophical Magazine, 94 35603573 (2014) [C1]
© 2014 Taylor and Francis. In this paper, a new formalism of a combined tracer and interdiffusion experiment for a binary interdiffusion couple is developed. The analysis requires... [more]
© 2014 Taylor and Francis. 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 BoltzmannMatano 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 AgCd 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.



2014 
Öchsner A, Murch GE, Shokuhfar A, Delgado JMPQ, 'Preface', Defect and Diffusion Forum, 353 (2014) [C3] 


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 246248 (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 uniaxial compressive testing. In addition, microcomputed 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 mesostructure. © 2013 Elsevier B.V. All rights reserved.



2014 
Evteev AV, Momenzadeh L, Levchenko EV, Belova IV, Murch GE, 'Molecular dynamics prediction of phononmediated thermal conductivity of f.c.c. Cu', Philosophical Magazine, 94 731751 (2014) [C1]
The phononmediated thermal conductivity of f.c.c. Cu is investigated in detail in the temperature range 401300 K. The calculations are performed in the framework of equilibrium ... [more]
The phononmediated thermal conductivity of f.c.c. Cu is investigated in detail in the temperature range 401300 K. The calculations are performed in the framework of equilibrium molecular dynamics making use of the GreenKubo formalism and one of the most reliable embeddedatom 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 twostage decay observed previously for the f.c.c. Ar model. After the first stage of decay, it demonstrates a peak in the temperature range 40800 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.



2014 
Evteev AV, Momenzadeh L, Levchenko EV, Belova IV, Murch GE, 'Decomposition model for phonon thermal conductivity of a monatomic lattice', Philosophical Magazine, 94 39924014 (2014) [C1]
© 2014 Taylor & Francis. 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 t... [more]
© 2014 Taylor & Francis. 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 twostage decay of the heat current autocorrelation function observed in molecular dynamics simulations. It is demonstrated that the contributions from the acoustic shortand longrange 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 selfconsistent 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.



2014 
Kulkarni NS, Warmack RJB, Radhakrishnan B, Hunter JL, Sohn Y, Coffey KR, et al., 'Overview of SIMSBased Experimental Studies of Tracer Diffusion in Solids and Application to Mg SelfDiffusion (vol 35, pg 762, 2014)', JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, 35 779779 (2014)



2014 
Sulong MA, Mathier V, Fiedler T, Belova IV, Murch GE, 'Compressive properties of corevo® foam under uniaxial loading based on experimental and numerical analysis', Applied Mechanics and Materials, 597 121126 (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 quasistatic 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, threedimensional finite element analysis is performed on models generated from microcomputed 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.



2014 
Öchsner A, Belova IV, Murch GE, 'Preface', Journal of Nano Research, 26 (2014) [C3]



2014 
Oechsner A, Belova IV, Murch GE, 'Preface', JOURNAL OF NANO RESEARCH, 29 (2014) [C3]



2014 
Murch GE, Evteev AV, Levchenko EV, Belova IV, Liu ZK, Kozubski R, 'Theoretical study of the heat of transport in a liquid Ni50Al50 alloy: GreenKubo approach', Diffusion Foundations, 2 159189 (2014) [C1]



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 637641 (2013) [C1]



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 ASTRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 562 8388 (2013) [C1]



2013 
Fiedler T, Veyhl C, Belova IV, Bernthaler T, Heine B, Murch GE, 'Mechanical properties and microdeformation of sintered metallic hollow sphere structure', COMPUTATIONAL MATERIALS SCIENCE, 74 143147 (2013) [C1]



2013 
Levchenko EV, Evteev AV, Lorscheider T, Belova IV, Murch GE, 'Molecular dynamics simulation of alloying in an Alcoated Ti nanoparticle', Computational Materials Science, 79 316325 (2013) [C1]



2013 
Levchenko EV, Evteev AV, Yavari AR, LouzguineLuzgin DV, Belova IV, Murch GE, 'A structural model for surfaceenhanced stabilization in some metallic glass formers', PHILOSOPHICAL MAGAZINE LETTERS, 93 5057 (2013) [C1]



2013 
Ochsner A, Belova I, Murch G, 'Preface: Defect and Diffusion Forum V.336', Defect and Diffusion Forum, 336 11 (2013) [C3]



2013 
Öchsner A, Murch GE, Shokuhfar A, Delgado JMPQ, 'Preface', Defect and Diffusion Forum, 334335 (2013) [C3] 


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 169184 (2013) [C1]



2013 
Belova IV, Murch GE, 'Interdiffusion in Intermetallics', METALLURGICAL AND MATERIALS TRANSACTIONS APHYSICAL METALLURGY AND MATERIALS SCIENCE, 44A 44174421 (2013) [C3]



2013 
Fiedler T, Loosemore J, Belova IV, Murch GE, 'A comparative study of heat sink composites for temperature stabilisation', APPLIED THERMAL ENGINEERING, 58 314320 (2013) [C1]



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 35153526 (2013) [C1]



2013 
Sowa P, Kozubski R, Biborski A, Levchenko EV, Evteev AV, Belova IV, et al., 'Selfdiffusion and orderorder kinetics in B2ordering AB binary systems with a tendency for tripledefect formation: Monte Carlo simulation', Philosophical Magazine, 93 19871998 (2013) [C1]
Selfdiffusion of component atoms and orderorder relaxations in a B2ordering binary system AB showing a tendency for tripledefect formation were consistently simulated by means... [more]
Selfdiffusion of component atoms and orderorder relaxations in a B2ordering binary system AB showing a tendency for tripledefect formation were consistently simulated by means of two Monte Carlo techniques. In view of a strict correlation between antisitedefect and vacancy concentrations the Kinetic Monte Carlo (KMC) simulations were implemented with a temperaturedependent vacancy concentration determined by means of SemiGrand Canonical Monte Carlo (SGCMC) simulations. The Ising model of the system was completed with localconfigurationdependent saddlepoint energy parameters related to vacancy mediated atomic jumps. The simulations elucidated the atomistic origin of the experimentally observed low rate of orderorder relaxations in NiAl, as well as reproduced the experimental relation between the activation energies for orderorder kinetics and Ni selfdiffusion 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.



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 225239 (2013) [C1]



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 44154420 (2012) [C1]



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 24402448 (2012) [C1]



2012 
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Molecular dynamics simulation of surface segregation, diffusion and reaction phenomena in equiatomic NiAl systems', Physics of Metals and Metallography, 113 12021243 (2012) [C1]



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, 347354 (2012) [C1]



2012 
Fiedler T, Belova IV, Murch GE, Roether JA, Boccaccini AR, 'Tailoring elastic properties of PLGA/TiO2 biomaterials', Computational Materials Science, 61 283286 (2012) [C1]



2012 
Hossain MF, Evteev AV, Belova IV, Nowotny J, Murch GE, 'Firstprinciples calculations of a corrugated anatase TiO2 surface', Computational Materials Science, 51 7882 (2012) [C1]



2012 
Levchenko EV, Evteev AV, Loewisch G, Belova IV, Murch GE, 'Molecular dynamics simulation of alloying in a Ticoated Al nanoparticle', Intermetallics, 22 193202 (2012) [C1]



2012 
Öchsner A, Murch G, 'Preface', Defect and Diffusion Forum, 322 (2012) 


2012 
Mehrer H, Schaefer HE, Belova IV, Murch GE, 'Molybdenum disilicide: Diffusion, defects, diffusion correlation, and creep', Defect and Diffusion Forum, 322 107128 (2012) [C1]



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] 


2012 
Fiedler T, Belova IV, Murch GE, 'uCTbased finite element analysis on imperfections in opencelled metal foam: Mechanical properties', Scripta Materialia, 67 455458 (2012) [C1]



2012 
Fiedler T, Veyhl C, Belova IV, Tane M, Nakajima H, Bernthaler T, et al., 'On the anisotropy of lotustype porous copper', Advanced Engineering Materials, 14 144152 (2012) [C1]



2012 
Belova IV, Fiedler T, Kulkarni N, Murch GE, 'The Harrison diffusion kinetics regimes in solute grain boundary diffusion', Philosophical Magazine, 92 17481763 (2012) [C1]



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 82058210 (2012) [C1]



2012 
Hossain MF, Evteev AV, Belova IV, Nowotny J, Murch GE, 'Structural, electronic and optical properties of titania nanotubes', Advances in Applied Ceramics, 111 7293 (2012) [C1]



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 7293 (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.



2012 
Fiedler T, Belova IV, Ochsner A, Murch GE, 'A lattice Monte Carlo analysis on chemical reaction with moving boundary', Computational Thermal Sciences, 4 131135 (2012) [C1]



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 113121 (2012)



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] 


2011 
Belova IV, Mehrer H, Murch GE, 'Diffusion correlation effects of molybdenum and silicon in molybdenum disilicide', Philosophical Magazine, 91 37273743 (2011) [C1]



2011 
Oechsner A, Belova IV, Murch GE, 'Preface', JOURNAL OF NANO RESEARCH, 16 IIIIII (2011) [C3] 


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, 309310 918 (2011) [E1]



2011 
Veyhl C, Belova IV, Murch GE, Fiedler T, 'Finite element analysis of the mechanical properties of cellular aluminium based on microcomputed tomography', Materials Science and Engineering A: Structural Materials Properties Microstructure and Processing, 528 45504555 (2011) [C1]



2011 
Hossain MF, Dlugogorski BZ, Kennedy EM, Belova IV, Murch GE, 'Firstprinciples study of the electronic, optical and bonding properties in dolomite', Computational Materials Science, 50 10371042 (2011) [C1]



2011 
Fiedler T, Belova IV, Murch GE, 'Numerical simulation of Knudsen diffusion in metallic foam', Computational Materials Science, 50 17951799 (2011) [C1]



2011 
Fiedler T, Belova IV, Broxtermann S, Murch GE, 'A thermal analysis on selfpropagating high temperature synthesis in joining technology', Computational Materials Science, 53 251257 (2011) [C1]



2011 
Fiedler T, Belova IV, Murch GE, 'A comparative study of Knudsen diffusion in cellular metals', Computational Materials Science, 50 26662670 (2011) [C1]



2011 
Hossain MF, Dlugogorski BZ, Kennedy EM, Belova IV, Murch GE, 'Abinitio electronic structure, optical, dielectric and bonding properties of lizardite1T', Computational Materials Science, 50 17251730 (2011) [C1]



2011 
Veyhl C, Belova IV, Murch GE, Ochsner A, Fiedler T, 'Thermal analysis of aluminium foam based on microcomputed tomography', Materialwissenschaft und Werkstofftechnik, 42 350355 (2011) [C1]



2011 
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Molecular dynamics simulation of diffusion in a (110) B2NiAl film', Intermetallics, 19 848854 (2011) [C1]



2011 
Evteev AV, Levchenko EV, Hagel FA, Belova IV, Murch GE, 'Molecular dynamics study of reaction pathways in an Alcoated Ni nanoparticle', Intermetallics, 19 934941 (2011) [C1]



2011 
Öchsner A, Murch GE, Delgado JMPQ, 'Defect and Diffusion Forum: Preface', Defect and Diffusion Forum, 312315 (2011) [C3] 


2011 
Levchenko EV, Evteev AV, Belova IV, Murch GE, 'Molecular dynamics determination of the timetemperaturetransformation diagram for crystallization of an undercooled liquid Ni50A150 alloy', Acta Materialia, 59 64126419 (2011) [C1]



2011 
Belova IV, Veyhl C, Fiedler T, Murch GE, 'Analysis of anisotropic behaviour of thermal conductivity in cellular metals', Scripta Materialia, 65 436439 (2011) [C1]



2011 
Levchenko EV, Evteev AV, Kozubski R, Belova IV, Murch GE, 'Molecular dynamics simulation of surface segregation in a (110) B2NiAl thin film', Physical Chemistry Chemical Physics, 13 12141221 (2011) [C1]



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 306310 (2010) [C1]



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, 15 (2010) [E1]



2010 
Fiedler T, Murch GE, Belova IV, 'Solving complex thermal and mass transport problems with the Lattice Monte Carlo method', Materials Science Forum, 654656 14761481 (2010) [E1]



2010 
Hossain MF, Dlugogorski BZ, Kennedy EM, Belova IV, Murch GE, 'Electronic, optical and bonding properties of MgCO3', Solid State Communications, 150 848851 (2010) [C1]



2010 
Veyhl C, Belova IV, Murch GE, Ochsner A, Fiedler T, 'On the mesh dependence of nonlinear mechanical finite element analysis', Finite Elements in Analysis and Design, 46 371378 (2010) [C1]



2010 
Fiedler T, Murch GE, Bernthaler T, Belova IV, 'Numerical characterization of anisotropic heat sink composites', Materials Science Forum, 654656 15001503 (2010) [E1]



2010 
Levchenko EV, Evteev AV, Riley DP, Belova IV, Murch GE, 'Molecular dynamics simulation of the alloying reaction in Alcoated Ni nanoparticle', Computational Materials Science, 47 712720 (2010) [C1]



2010 
Fiedler T, Belova IV, Murch GE, 'A Lattice Monte Carlo analysis on coupled reaction and mass diffusion', Computational Materials Science, 47 826831 (2010) [C1]



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 465473 (2010) [C1]



2010 
Fiedler T, Belova IV, Murch GE, 'Theoretical and lattice Monte Carlo analyses on thermal conduction in cellular metals', Computational Materials Science, 50 503509 (2010) [C1]



2010 
Murch GE, Hossain MF, Evteev AV, Belova IV, Nowotny J, 'Electronic and optical properties of anatase TiO2 nanotubes', Computational Materials Science, 48 854858 (2010) [C1]



2010 
Levchenko EV, Evteev AV, Belova IV, Murch GE, 'Molecular dynamics study of density, surface energy and selfdiffusion in a liquid Ni50Al50 alloy', Computational Materials Science, 50 331337 (2010) [C1]



2010 
Fiedler T, Kim HS, Belova IV, Sloan SW, Murch GE, Ochsner A, 'Elastic finite element analysis on crosssections of random hollow sphere structures', Materialwissenschaft und Werkstofftechnik, 41 250256 (2010) [C1]



2010 
Farnsworth J, Murch GE, Belova IV, Ochsner A, Fiedler T, 'A lattice monte carlo analysis on thermal diffusion in syntactic hollowsphere structures', Materialwissenschaft und Werkstofftechnik, 41 283286 (2010) [C1]



2010 
Öchsner A, Murch GE, Shokuhfar A, Delgado JMPQ, 'Defect and Diffusion Forum: Preface', Defect and Diffusion Forum, 297301 (2010) [C3]



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 (DSL2009), 297301 154161 (2010) [E1]



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 (DSL2009), 297301 12261231 (2010) [E1]



2010 
Belova IV, Murch GE, 'The nature of the vacancywind effect occurring in diffusion via six jumpcycles in B2 intermetallics', Diffusion in Solids and Liquids V: Proceedings of the 5th International Conference on Diffusion in Solids and Liquids (DSL2009), 297301 12181225 (2010) [E1]



2010 
Talley NJ, DeVault KR, Fleischer DE, 'Preface', Practical Gastroenterology and Hepatology: Esophagus and Stomach, (2010)



2010 
Talley NJ, Kane SV, Wallace MB, 'Preface', Practical Gastroenterology and Hepatology: Small and Large Intestine and Pancreas, (2010)



2009 
Levchenko EV, Evteev AV, Belova IV, Murch GE, 'Carbon diffusion in cementite: A molecular dynamics study', Defect and Diffusion Forum, 283286 2429 (2009)
This paper, carbon diffusion in cementite is studied by molecular dynamics simulation. An assumption that carboncarbon interaction occurs only indirectly via neighbouring iron at... [more]
This paper, carbon diffusion in cementite is studied by molecular dynamics simulation. An assumption that carboncarbon 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 12231373 K and compared with the available published experimental data. © (2009) Trans Tech Publications, Switzerland .



2009 
Belova IV, Murch GE, 'Analysis of kinetics regimes in grain boundary selfdiffusion', Philosophical Magazine, 89 665675 (2009) [C1]



2009 
Belova IV, Murch GE, Oechsner A, 'Preface', JOURNAL OF NANO RESEARCH, 7 IIIIII (2009) [C3]



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 1117 (2009) [C1]



2009 
Belova IV, Evteev AV, Levchenko EV, Murch GE, 'The synthesis, stability and shrinkage of hollow nanoparticles: An overview', Journal of Nano Research, 7 1926 (2009) [C1]



2009 
Murch GE, Evteev AV, Levchenko EV, Belova IV, 'Recent progress in the simulation of diffusion associated with hollow and bimetallic nanoparticles', Diffusion Fundamentals, 11 122 (2009) [C1]



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]



2009 
Hossain MF, Murch GE, Belova IV, Turner BD, 'Electronic, optical and bonding properties of CaCO3 calcite', Solid State Communications, 149 12011203 (2009) [C1]



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 11251127 (2009) [C1]



2009 
Fiedler T, Belova IV, Ochsner A, Murch GE, 'Nonlinear calculations of transient thermal conduction in composite materials', Computational Materials Science, 45 434438 (2009) [C1]



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 314319 (2009) [C1]



2009 
Fiedler T, Solorzano E, GarciaMoreno F, Ochsner A, Belova IV, Murch GE, 'Computed tomography based finite element analysis of the thermal properties of cellular aluminium', Materialwissenschaft und Werkstofftechnik, 40 139143 (2009) [C1]



2009 
Evteev AV, Levchenko EV, Riley DP, Belova IV, Murch GE, 'Reaction of a Nicoated Al nanoparticle to form B2NiAl: A molecular dynamics study', Philosophical Magazine Letters, 89 815830 (2009) [C1]



2009 
Öchsner A, Murch GE, Shokuhfar A, 'Diffusion and Defect Data. Pt A Defect and Diffusion Forum: Preface', Defect and Diffusion Forum, 283286 (2009) [C3]



2009 
Belova IV, Murch GE, 'Investigation of Harrison typeA, B and intermediate AB kinetics regimes in grain boundary diffusion', Diffusion and Defect Data: Pt A. Defect and Diffusion Forum, 283286 697704 (2009) [C1]



2009 
Belova IV, Murch GE, Fiedler T, Ochsner A, 'Latticebased walks and the Monte Carlo method for addressing mass, thermal and elasticity problems', Diffusion and Defect Data: Pt A. Defect and Diffusion Forum, 283286 1323 (2009) [C1]



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, 289292 665672 (2009) [C1]



2009 
Levchenko EV, Evteev AV, Belova IV, Murch GE, 'Surfacesandwich segregation phenomena in bimetallic AgNi and PdNi nanoparticles: A molecular dynamics study', Diffusion and Defect Data: Pt A. Defect and Diffusion Forum, 289292 657664 (2009) [C1]



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, 283286 2429 (2009) [C1]



2009 
Levchenko EV, Evteev AV, Belova IV, Murch GE, 'Molecular dynamics simulation and theoretical analysis of carbon diffusion in cementite', Acta Materialia, 57 846853 (2009) [C1]



2009 
Fiedler T, Solorzano E, GarciaMoreno F, Ochsner A, Belova IV, Murch GE, 'Lattice Monte Carlo and experimental analyses of the thermal conductivity of randomshaped cellular aluminum', Advanced Engineering Materials, 11 843847 (2009) [C1]



2009 
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Interdiffusion and surfacesandwich ordering in initial NicorePdshell nanoparticle', Physical Chemistry Chemical Physics, 11 32333240 (2009) [C1]



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 361365 (2008) [C1]



2008 
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Shrinking kinetics by vacancy diffusion of hollow binary alloy nanospheres driven by the GibbsThomson effect', Philosophical Magazine, 88 15251541 (2008) [C1]



2008 
Belova IV, Murch GE, 'Relations between tracer and chemical diffusion coefficients in interstitial and substitutional alloys', Materialovedenie, 3946 (2008) [C1]



2008 
Hossain MF, Sheppard L, Nowotny J, Murch GE, 'Optical properties of anatase and rutile titanium dioxide: Ab initio calculations for pure and aniondoped material', Journal of Physics and Chemistry of Solids, 69 18201828 (2008) [C1]



2008 
Öchsner A, Murch GE, 'Diffusion and Defect Data. Pt A Defect and Diffusion Forum: Preface', Defect and Diffusion Forum, 273276 (2008) [C3] 


2008 
Ochsner A, Belova IV, Murch GE, 'Finite element modelling of oxygen diffusion and segregation at interfaces in AgMgO composites: Parametric studies', Diffusion and Defect Data. Pt A Defect and Diffusion Forum, 273276 461466 (2008) [C1]



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 1322 (2008) [C1]



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 2126 (2008) [C1]



2008 
Belova IV, Murch GE, 'Exploration of the transition from harrison typeA kinetics to typeB kinetics regimes in grain boundary diffusion', Diffusion and Defect Data. Pt A: Defect and Diffusion Forum, 273276 425430 (2008) [C1]



2008 
Belova IV, Murch GE, 'Visualization of the vacancywind effect occurring in chemical diffusion and ionic conductivity in solids', Diffusion and Defect Data. Pt A: Defect and Diffusion Forum, 273276 431444 (2008) [C1]



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, 273276 445454 (2008) [C1]



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, 273276 455460 (2008) [C1]



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 101106 (2008) [C1]



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, 273276 222226 (2008) [C1]



2008 
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Modelling of the formation of PdNi alloy nanoparticles by interdiffusion', Diffusion and Defect Data. Pt A: Defect and Diffusion Forum, 277 207212 (2008) [C1]



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, 273276 216221 (2008) [C1]



2008 
Belova IV, Murch GE, 'Indiffusion and outdiffusion of oxygen from a composite containing random traps', Diffusion and Defect Data Pt.B: Solid State Phenomena, 139 3540 (2008) [C1]



2008 
Tikare V, Murch G, Soisson F, Kang JK, 'Theory, Modeling and Numerical Simulation of MultiPhysics Materials Behavior: Preface', Solid State Phenomena, 139 (2008) [C3] 


2007 
Belova IV, Murch GE, Muthubandara N, Öchsner A, 'Analysis of oxygen segregation at metaloxide interfaces using a new lattice Monte Carlo method', Solid State Phenomena, 129 111117 (2007)
© 2007 Trans Tech Publications Ltd, Switzerland. The presence of atomic oxygen at internal metalceramic oxide interfaces significantly affects the physical properties of the inte... [more]
© 2007 Trans Tech Publications Ltd, Switzerland. The presence of atomic oxygen at internal metalceramic 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 timedependence of the oxygen concentration into the material using a newly developed lattice Monte Carlo method that takes into account a constant source of diffusant.



2007 
Belova IV, Murch GE, Samuelis D, Martin M, 'Collective and tracer diffusion via a defect cluster in LSGM', Defect and Diffusion Forum, 263 8186 (2007) [C1]



2007 
Belova IV, Murch GE, 'Interdiffusion data in multicomponent alloys as a source of quantitative fundamental diffusion information', Defect and Diffusion Forum, 263 110 (2007) [C1]



2007 
Belova IV, Murch GE, 'Monte Carlo modelling of the effective diffusivity of a composite material', Defect and Diffusion Forum, 261262 103108 (2007) [C1]



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 3947 (2007) [C1]



2007 
Belova IV, Ochsner A, Muthubandara NU, Murch GE, 'Modelling of oxygen diffusion and segregation at interfaces in AgMgO composites', Diffusion and Defect Data. Pt A Defect and Diffusion Forum, 266 2938 (2007) [C1]



2007 
Belova IV, Murch GE, 'Nonrandom interaction of vacancies with atoms during interdiffusion and ionic conductivity in materials', Diffusion and Defect Data. Pt A Defect and Diffusion Forum, 266 119130 (2007) [C1]



2007 
Kozubski R, Murch GE, Zi¿ba P, 'Diffusion and Defect Data Pt. B: Solid State Phenomena  Preface', Solid State Phenomena, 129 (2007) 


2007 
Belova IV, Murch GE, 'Expressions for vacancywind factors occurring in interdiffusion in ternary and higherorder alloys', Acta Materialia, 55 627634 (2007) [C1]



2007 
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Molecular dynamics study of carbon diffusion in cementite', Diffusion Fundamentals, 15.115.2 (2007) [C1]



2007 
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Molecular dynamics study of diffusion in palladium hollow nanosphere and nanotubes', Diffusion Fundamentals, 19.119.2 (2007) [C1]



2007 
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Formation of a surfacesandwich structure in PdNi nanoparticles by interdiffusion: Atomistic modelling', Diffusion Fundamentals, 18.118.2 (2007) [C1]



2007 
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Analytical and kinetic MonteCarlo study shrinkage by vacancy diffusion of hollow nanospheres and nanotubes', Diffusion Fundamentals, 17.117.2 (2007) [C1]



2007 
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Carbon diffusion in austenite: Computer simulation and theoretical analysis', Diffusion Fundamentals, 16.116.2 (2007) [C1]



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 15.115.23 (2007) [C1]



2007 
Belova IV, Samijelis D, Martin M, Murch GE, 'Analysis of the demixing of yttriastabilized zirconia in an electric field for different diffusion mechanisms', Philosophical Magazine, 87 14471463 (2007) [C1]



2007 
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Kinetic and molecular dynamics analysis of carbon diffusion in austenite', Philosophical Magazine, 87 43354357 (2007) [C1]



2007 
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Shrinking kinetics by vacancy diffusion of a pure element hollow nanosphere', Philosophical Magazine, 87 37873796 (2007) [C1]



2007 
Belova IV, Allnatt AR, Murch GE, 'Interdiffusion in strongly ionic insulating compounds: The NernstPlanck equation', Philosophical Magazine, 87 41694180 (2007) [C1]



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, 125130 (2007) [C1]



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, 129 110 (2007) [E1]



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 95100 (2007) [C1]



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 319325 (2007) [C1]



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 5156 (2007) [C1]



2007 
Belova IV, Murch GE, 'Bridging different length and time scales in diffusion problems using a lattice Monte Carlo method', Solid State Phenomena, 129 110 (2007)
© 2007 Trans Tech Publications Ltd, Switzerland. In this paper, we show how lattice¿based random walks of virtual particles directed by Monte Carlo methods (Lattice Monte Carlo) c... [more]
© 2007 Trans Tech Publications Ltd, Switzerland. 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 metalceramic 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.



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) 2734 (2006) [C1]



2006 
Hossain MF, Murch GE, Sheppard L, Nowotny J, 'The effect of defect disorder on the electronic structure of rutile TiO2x', Defect and Diffusion Forum, 251252 (Diffusion and Defect Data. Pt A) 112 (2006) [C1]



2006 
Gosain KL, Chaturvedi DK, Belova IV, Murch GE, 'Sixjumpcycle mechanism for collective correlations in nonstoichiometric intermetallic compounds', Defect and Diffusion Forum, 251252 (Diffusion and Defect Data. Pt A) 5968 (2006) [C1]



2006 
Gosain KL, Chaturvedi DK, Belova IV, Murch GE, 'Vacancywind factors and collective correlation factors in nonstoichiometric B2 intermetallic compounds', Defect and Diffusion Forum, 251252 (Diffusion and Defect Data. Pt A) 6978 (2006) [C1]



2006 
Belova IV, Murch GE, 'Phenomenological Aspects of Grain Boundary Diffusion', Defect and Diffusion Forum, 258260 483490 (2006) [C1]



2006 
Belova IV, Murch GE, 'Analysis of Interdiffusion and Intrinsic Diffusion in Multicomponent Alloys to Obtain Information about Diffusion Mechanisms', Defect and Diffusion Forum, 258260 237246 (2006) [C1]



2006 
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Molecular Dynamics Study of Carbon Diffusion in Austenite', Defect and Diffusion Forum, 258260 253258 (2006) [C1]



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, 258260 247252 (2006) [C1]



2006 
Belova IV, Murch GE, 'Enhancement of solute selfdiffusion in fcc alloys', Philosophical Magazine, 86 16151629 (2006) [C1]



2006 
Belova IV, Samuelis D, Martin M, Murch GE, 'Correlation effects for cation diffusion via vacancypairs in fluoriterelated oxides', Philosophical Magazine, 86 35593567 (2006) [C1]



2006 
Allnatt AR, Belova IV, Murch GE, 'Atom transport in random two sublattice structures: Analogue of the random alloy sum rule', Philosophical Magazine, 86 58375846 (2006) [C1]



2006 
Belova IV, Murch GE, 'Analysis of Interdiffusion Data in Multicomponent Alloys to Extract Fundamental Diffusion Information', Journal of Phase Equilibria and Diffusion, 27 629637 (2006) [C1]



2006 
Belova IV, Murch GE, 'Extraction of Diffusion Correlation Information from Tracer, Interdiffusion and Ionic Conductivity Data', Advances in Science and Technology, 46 5462 (2006) [C1]



2006 
Belova IV, Murch GE, Samuelis D, Martin M, 'Contribution to the Theory of Demixing of Yttrium in YttriaStabilizedZirconia in an Electric Field', Advances in Science and Technology, 46 4247 (2006) [C1]



2005 
Belova IV, Murch GE, 'Analysis of atomic concentration profiles in interdiffusion and access to nonequilibrium vacancy concentrations', Diffusion in Materials  DIMAT2004, DDF  Defect and Diffusion Forum Vol. 237240 861866 (2005) [E1]



2005 
Belova IV, Murch GE, 'Analysis of the effective diffusivity and conductivity in threephase composite material consisting of the host and coated inclusions', Diffusion in Materials  DIMAT2004, DDF  Defect and Diffusion Forum Vol. 237240 384389 (2005) [E1]



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. 237240 271276 (2005) [E1]



2005 
Belova IV, Murch GE, 'Consequences on chemical diffusion in materials of sumrule relations between phenomenological coefficients', Diffusion in Materials  DIMAT2004, DDF  Defect and Diffusion Forum Vol. 237240 789800 (2005) [E1]



2005 
Belova IV, Murch GE, 'Randomwalk calculations in intermetallic compounds', Diffusion in Materials  DIMAT2004, DDF  Defect and Diffusion Forum Vol. 237240 291302 (2005) [E1]



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. 237240 703708 (2005) [E1]



2005 
Belova IV, Murch GE, 'Calculation of the effective conductivity and diffusivity in composite solid electrolytes', Journal of Physics and Chemistry of Solids, 66 722728 (2005) [C1]



2005 
Sandhu IS, Chaturvedi DK, Belova IV, Murch GE, 'Collective Correlation Factors In Random NonStoichiometric Intermetallic Compounds', Defect and Diffusion Forum, 247248 18 (2005) [C1]



2005 
Gosain KL, Chaturvedi DK, Belova IV, Murch GE, 'Tracer Diffusion by SixJumpCycles in Nonstoichiometric B2 Intermetallic Compounds', Defect and Diffusion Forum, 247248 919 (2005) [C1]



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, 247248 2128 (2005) [C1]



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]



2005 
Belova IV, Murch GE, Filipek R, Danielewski M, 'Theoretical analysis of experimental tracer and interdiffusion data in CuNiFe alloys', Acta Materialia, 53 46134622 (2005) [C1]



2005 
Belova IV, Murch GE, 'Analysis of vacancies produced at nonequilibrium concentrations by interdiffusion', Philosophical Magazine, 85 11911203 (2005) [C1]



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 14951506 (2005) [C1]



2005 
Belova IV, Brown MJ, Allnatt AR, Murch GE, 'Diffusion kinetics of isolated and paired species: a Monte Carlo study', Philosophical Magazine, 85 27872798 (2005) [C1]



2005 
Belova IV, Murch GE, 'Analysis of carbon diffusion in austenite revisited', Philosophical magazine, 85 45154523 (2005) [C1]



2005 
Belova IV, Murch GE, 'Analysis of the formation of hollow nanocrystals: Theory and Monte Carlo simulation', Journal of Phase Equilibria and Diffusion, 26 430434 (2005) [C1]



2005 
Belova IV, Murch GE, 'Sumrule relationships among phenomenological coefficients: Simplifications for the analysis of segregation and chemical diffusion', Journal of Phase Equilibria and Diffusion, 26 503509 (2005) [C1]



2005 
Murch GE, Belova IV, 'Phenomenological Coefficients in SolidState Diffusion: an Introduction', DiffusionFundamentals, 2 8.18.13 (2005) [C1]



2005 
Belova IV, Murch GE, 'Computer simulation of the formation of hollow nanocrystals', Diffusion Fundamentals, 9.19.2 (2005) [E2]



2005 
Belova IV, Murch GE, 'Carbon Interstitial diffusion in yFe', Diffusion Fundamentals, 48.148.2 (2005) [E2]



2004 
Belova IV, Murch GE, 'Analysis of interdiffusion via isolated vacancies in strongly ionic crystals', Philosophical Magazine, 84 21392146 (2004) [C1]



2004 
Belova IV, Murch GE, 'Relationships between chemical and tracer diffusion coefficients in strongly ionic crystals', Zeitschrift Fur Metallkunde, 95 870875 (2004) [C1]



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 175182 (2004) [C1]



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, 771777 (2004) [C1]



2004 
Belova IV, Murch GE, 'Monte Carlo simulation of the effective thermal conductivity in twophase material', Journal of Materials Processing Technology, 153154 741745 (2004) [C1]



2004 
Belova IV, Murch GE, 'The Effective Diffusivity in TwoPhase Material', Defect and Diffusion Forum, 218220 7986 (2004) [C1]



2004 
Belova IV, Murch GE, 'Calculation of tracer and chemical diffusion coefficients in the intermetallic compound BAgMg', Defect and Diffusion Forum, 224225 4552 (2004) [C1]



2004 
Belova IV, Murch GE, 'A simple iterative method for analysing experimental tracer diffusivities in concentrated binary alloys', Defect and Diffusion Forum, 224225 127134 (2004) [C1]



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 18211826 (2004) [C1]



2004 
Belova IV, Murch GE, 'Analysis of the effective diffusivity in nanocrystalline materials', Journal of Metastable and Nanocrystalline Materaisl, 19 2534 (2004) [C1]



2004 
Belova IV, Murch GE, 'The sumrule relation among phenomenological transport coefficients and its consequences in the analysis of collective diffusion problems', Physical Chemistry Chemical Physics: Journal of European Chemical Societies, 36203624 (2004) [C1]



2004 
Belova IV, Murch GE, 'Analysis of composition profiles to obtain interdiffusion coefficients in binary intermetallic compounds', Philosophical Magazine, 84 36553662 (2004) [C1]



2004 
Belova IV, Murch GE, 'The effective diffusivity in polycrystalline material in the presence of interphase boundaries', Philosophical Magazine, 84 1728 (2004) [C1]



2004 
Brown MJ, Belova IV, Murch GE, 'Calculation of enhancement factors for solute diffusion in the fcc dilute random alloy', Philosophical Magazine, 84 11051112 (2004) [C1]



2004 
Belova IV, Murch GE, 'Analysis of interdiffusion via vacancypairs in strongly ionic solids', Philosophical Magazine, 84 36373653 (2004) [C1]



2003 
Belova IV, Murch GE, 'Solvent diffusion kinetics in the dilute random alloy', Philosophical Magazine, 83 393399 (2003) [C1]



2003 
Belova IV, Murch GE, 'Correlated tracer diffusion in an ordered interface structure', Philosophical Magazine, 83 23992407 (2003) [C1]



2003 
Belova IV, Murch GE, 'Computer simulation of soluteenhanced diffusion kinetics in dilute fcc alloys', Philosophical Magazine, 83 377392 (2003) [C1]



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 18551865 (2003) [C1]



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 13511354 (2003) [E2]



2003 
Belova IV, Murch GE, 'Monte Carlo Simulation of the Effective Thermal Conductivity in TwoPhase Material', Proceedings of the International Conference on Advanced in Materials and Processing Technologies (AMPT 2003), II 13471350 (2003) [E2]



2003 
Murch GE, Belova IV, 'Diffusion in Multicomponent Alloys', Mass and Charge Transport in Inorganic Materials II, II 99109 (2003) [E2]



2003 
Belova IV, Murch GE, 'Diffusion kinetics in nonstoichiometric intermetallic compounds', Mass and Charge Transport in Inorganic Materials II, II 119124 (2003) [E1]



2003 
Belova IV, Murch GE, 'Diffusion in nanocrystalline materials', Journal of Physics and Chemistry of Solids, 64 873878 (2003) [C1]



2003 
Murch GE, Belova IV, 'The Lattice Model for Addressing Phenomenological Diffusion Problems Associated with Grain Boundaries', Interface Science, 11 9197 (2003) [C1]



2003 
Belova IV, Murch GE, 'Relations between interdiffusivities and intrinsic diffusivities in ternary and quaternary alloys', Philosophical Magazine Letters, 83 7377 (2003) [C1]



2003 
Belova IV, Murch GE, 'Erratum: Tracer diffusion in the concentrated lattice gas with selfexcitation (Defect and Diffusion Forum (2002) 210212 (55))', Defect and Diffusion Forum, 218220 86 (2003)



2003 
Belova IV, Murch GE, 'The SixJump Cycle Diffusion Mechanism in NonStoichiometric B2 Intermetallics: the VacancyWind Factor', Defect and Diffusion Forum, 213215 95106 (2003) [C1]



2002 
Belova IV, Murch GE, 'A new analysis of diffusion in ternary alloys: application to f.c.c FeNiCr alloys', ACTA Materialia, 50 46174627 (2002) [C1]



2002 
Belova IV, Murch GE, 'A theory of tracer diffusion in nonstoichiometric intermetallic compounds', Philosophical Magazine APhysics of Condensed Matter Structure Defects and Mechanical Properties, 82 269283 (2002) [C1]



2002 
Belova IV, Murch GE, 'Calculation of the phenomenological coefficients for diffusion by six jump cycles in nonstoichiometric intermetallic compounds', Philosophical Magazine APhysics of Condensed Matter Structure Defects and Mechanical Properties, 82 285296 (2002) [C1]



2002 
Belova IV, Gentle DS, Murch GE, 'Diffusion kinetics for divacancies in the bcc lattice', Philosophical Magazine Letters, 82 3741 (2002) [C1]



2002 
Belova IV, Murch GE, 'Collective and tracer diffusion kinetics in the ternary random alloy', Journal of Physics: Condensed Matter, 14 68976907 (2002) [C1]



2002 
Belova IV, Murch GE, 'Diffusion in substitutionally disordered B2 intermetallics', Journal of Physics: Condensed Matter, 14 95639577 (2002) [C1]



2002 
Belova IV, Murch GE, 'Tracer diffusion in the concentrated lattice gas with selfexcitation', Defect and Diffusion Forum, 210212 5559 (2002) [C1]



2002 
Belova IV, Murch GE, 'Determination of atomvacancy exchangefrequency ratios from experimental intrinsic diffusivities in disordered binary and ternary alloys', Defect and Diffusion Forum, 203205 125130 (2002) [C1]



2001 
Belova IV, Murch GE, 'The transition from Harrison typeB to typeA kinetics in grainboundary tracer diffusion', Philosophical Magazine APhysics of Condensed Matter Structure Defects and Mechanical Properties, 81 24472455 (2001) [C1]



2001 
Belova IV, Murch GE, 'A new interpretation of tracer diffusion in CoGa', Philosophical Magazine APhysics of Condensed Matter Structure Defects and Mechanical Properties, 81 95108 (2001) [C1]



2001 
Sharma S, Chaturvedi DK, Belova IV, Murch GE, 'Phenomenological coefficients for transport by dumbbell mechanisms in a dilute random bcc alloy', Philosophical Magazine APhysics of Condensed Matter Structure Defects and Mechanical Properties, 81 431446 (2001) [C1]



2001 
Murch GE, Belova IV, 'The vacancy wind effect for chemical diffusion in intermetallic compounds', Philosophical Magazine APhysics of Condensed Matter Structure Defects and Mechanical Properties, 81 8394 (2001) [C1]



2001 
Belova IV, Murch GE, 'Behaviour of the diffusion vacancywind factors in the concentrated random alloy', Philosophical Magazine APhysics of Condensed Matter Structure Defects and Mechanical Properties, 81 17491758 (2001) [C1]



2001 
Belova IV, Murch GE, 'Diffusion in the intermetallic compound CoGa', Materials Processing Technology, 118 7981 (2001) [C1]



2001 
Murch GE, Belova IV, 'Diffusion in nickelbased intermetallic compounds taking the L12 structure', Materials Processing Technology, 118 8287 (2001) [C1]



2001 
Belova IV, Murch GE, 'Analysis of intrinsic diffusivities in multicomponent alloys', Philosophical Magazine Letters, 81 661666 (2001) [C1]



2001 
Belova IV, Murch GE, 'Kinetics of diffusion via divacancies in a concentrated random fcc alloy', Philosophical Magazine Letters, 81 101108 (2001) [C1]



2001 
Belova IV, Murch GE, 'Analysis of the Hart Equation in FineGrained Material', Defect and Diffusion Forum, 194199 12231226 (2001) [C1]



2001 
Belova IV, Murch GE, 'A SelfConsitent Theory of Atomic Transport in the B2 Ordered Alloy: The Sum Rule', Defect and Diffusion Forum, 194199 547552 (2001) [C1]



2001 
Murch GE, Belova IV, 'Chemical Diffusion in Ni3A1', Defect and Diffusion Forum, 194199 541546 (2001) [C1]



2001 
Murch GE, Belova IV, 'The Vacancy Wind Effect in Intermetallic Compounds', Defect and Diffusion Forum, 194199 533540 (2001) [C1]



2001 
Belova IV, Murch GE, 'The SixJumpCycle Mechanism in Intermetallic Compounds: Extension to Nonstoichiometric Compositions', Defect and Diffusion Forum, 194199 411416 (2001) [C1]



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.



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.



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 17551760 (2000) [C1]



2000 
Belova IV, Murch GE, 'Collective diffusion in the binary random alloy', Philosophical Magazine A, 80 599607 (2000) [C1]



2000 
Belova IV, Murch GE, 'Tracer correlation factors in the random alloy', Philosophical Magazine A, 80 14691479 (2000) [C1]



2000 
Belova IV, Murch GE, 'Diffusion correlation effects and the isotope effect in intermetallic compounds', Philosophical Magazine A, 80 20732081 (2000) [C1]



2000 
Murch GE, Belova IV, 'Tracer diffusion and the isotope effect in the binary random alloy', Philosophical Magazine A, 80 23652373 (2000) [C1]



2000 
Belova IV, Murch GE, 'The contribution of the sixjump cycle to tracer diffusion in a twodimensional ordered structure', Philosophical Magazine A, 80 14811493 (2000) [C1]



2000 
Murch GE, Belova IV, 'Chemical diffusion by vacancy pairs in intermetallic compounds with the B2 structure', Philosophical Magazine Letters, 80 569575 (2000) [C1]



2000 
Sharma S, Chaturvedi DK, Belova IV, Murch GE, 'Atomic diffusion by the dumbbell mechanism in a concentrated random bcc alloy', Philosphical Magazine Letters, 80 6572 (2000) [C1]



2000 
Murch GE, Belova IV, 'Tracer Correlation, collective correlation and vacancy wind factors in intermetallics taking the B2 structure', Defect and Fiffusion Forum, 179180 116 (2000) [C1]



1999 
Belova IV, Murch GE, 'Relating tracer and chemical diffusion coefficients in intermetallic compounds', The Journal of Physics and Chemistry of Solids, 60 20232029 (1999) [C1]



1999 
Belova IV, Murch GE, 'Tracer diffusion via bound vacancy pairs in cation mixed ionic crystals', The Philosophical Magazine, 79 26812690 (1999) [C1]



1999 
Belova IV, Murch GE, 'Limits of the tracer diffusion coefficient ratio in highly ordered alloys and intermetallic compounds', The Philosophical Magazine A, 79 193202 (1999) [C1]



1999 
Belova IV, Murch GE, 'Diffusion kinetics for migration by vacancy pairs in ionic crystals', The Philosophical Magazine A, 79 15091515 (1999) [C1]



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 3640 (1999)



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 4145 (1999)



1999 
Murch GE, Belova IV, 'Diffusion mechanisms in intermetallic compounds', Materials Forum, 23 179188 (1999) [C1]



1999 
Belova IV, Murch GE, 'Analysis of diffusion mechanisms in Ni_3Al, Ni_3Ge, and Ni_3Ga', Defect and Diffusion Forum, 177 5968 (1999) [C1]



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 2127 (1999) [C1]



1998 
Belova IV, Murch GE, 'An Interpretation of Tracer Diffusion in BCuZn', Acta Metallurgica Inc., 46 849855 (1998) [C1]



1998 
Belova IV, Murch GE, 'The antistructural bridge mechanism for diffusion in ordered alloys of the B2 type', Intermetallics, 6 115119 (1998) [C1]



1998 
Belova IV, Murch GE, 'Percolation and the antistructural bridge mechanism for diffusion in ordered alloys of the L12 type', Intermetallics, 6 403411 (1998) [C1]



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 16 (1998) [C1]



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 10851092 (1998) [C1]



1998 
Belova IV, Murch GE, 'Theory of diffusion kinetics in the bcc random alloy', Philosophical Magazine A, 77 10531065 (1998) [C1]



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 311318 (1997) [C1]



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 301309 (1997) [C1]



1997 
Belova IV, Murch GE, 'Tracer Diffusion in the A15 Alloy Structure', Journal of Physics and Chemistry of Solids, 58 13831390 (1997) [C1]



1997 
Belova IV, Murch GE, 'The Manning Relations for Atomic Diffusion in a Binary Ordered Alloy', Philosophical Magazine A, 75 17151723 (1997) [C1]



1997 
Belova IV, Murch GE, 'A theory of impurity diffusion in intermetallic compounds and ordered alloys', BERICHTE DER BUNSENGESELLSCHAFTPHYSICAL CHEMISTRY CHEMICAL PHYSICS, 101 13251332 (1997)



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 BunsenGesellschaft for Physikalische Chemie, 101 13391343 (1997) [C1]



1997 
Zhang L, Murch GE, 'Diffusion in the lattice gas .1. The Haven ratio', DEFECT AND DIFFUSION FORUM, 141 4958 (1997)



1997 
Zhang L, Murch GE, 'Diffusion in the lattice gas .2. The isotope effect', DEFECT AND DIFFUSION FORUM, 141 5964 (1997)



1997 
Belova IV, Murch GE, 'A theory of tracer diffusion in the Ising ordered alloy', DEFECT AND DIFFUSION FORUM, 143 309314 (1997)



1997 
Belova IV, Murch GE, 'Analysis of Diffusion in Ni3Al and Ni3Ge', Defect and Diffusion Forum, 143 321326 (1997) [C1]



1997 
Belova IV, Murch GE, 'Correlation Factors from Observable Diffusion Quantities in Ordered Alloys with the B2 Structure', Defect and Diffusion Forum, 143 315319 (1997) [C1]



1997 
Belova IV, Murch GE, 'A General Method for Describing Diffusion Kinetics in Ordered Structures of Any Complexity', Defect and Diffusion Forum, 143 291296 (1997) [C1]



1996 
Belova IV, Murch GE, 'Two approaches for the evaluation of collective diffusion correlation factors', PHILOSOPHICAL MAGAZINE APHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 73 131146 (1996)



1996 
Murch GE, 'Recent Advances in the Theory of Chemical Diffusion in Defective Solids', Solid State Ionics, 6 295302 (1996) [C1]



1996 
Murch GE, Belova IV, 'Adaptation to the Ordered Alloy of Mannings Description of Diffusion in the Random Alloy', Materials Science Forum, 223 161170 (1996) [C1]



1996 
Murch GE, Constable RA, 'Lattice correlation function analysis of the melodic incipits of Liszt and Chopin', Defect and Diffusion Forum, 138139 1934 (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.



1996 
Murch GE, Belova IV, Zhang H, 'Collective correlation factors in the ising ordered alloy with the B2 structure', Defect and Diffusion Forum, 136137 120 (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 (offdiagonal) 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.



1996 
Murch GE, Belova IV, Zhang H, 'Collective Diffusion and the VacancyWind Effect in Ordered Alloys with the B2 Structure', Defect and Diffusion Forum, 136 120 (1996) [C1] 


1996 
Belova IV, Murch GE, 'A Theory of Diffusion in the Ordered Alloy IIl: Chemical Diffusion', Philosophical Magazine A, 73 16991713 (1996) [C1]



1996 
Belova IV, Murch GE, 'A Theory of Diffusion in the Ordered Alloy II: Percolation and Tracer Diffusion', Philosophical Magazine A, 73 12231235 (1996) [C1]



1996 
Belova IV, Murch GE, 'A Theory of Diffusion in the Ordered Alloy I: Tracer Correlation Effects', Philosophical Magazine A, 73 117129 (1996) [C1]



1996 
Belova IV, Murch GE, 'The Symmetry Properties of the Collective Diffusion Correlation Factors in the Random Alloy', Philosophical Magazine A, 73 101115 (1996) [C1]



1995 
Belova IV, Murch GE, 'Diffusion in a Model of an Ordered Alloy', Philosophical Magazine A, 72 871880 (1995) [C1]



1995 
QIN Z, MURCH GE, 'COMPUTERSIMULATION OF CHEMICAL DIFFUSION IN A BINARY ALLOY WITH AN EQUILIBRIUM CONCENTRATION OF VACANCIES', PHILOSOPHICAL MAGAZINE APHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 71 323332 (1995)



1995 
MURCH GE, ZHANG H, 'COMPUTERSIMULATION OF TRACER CORRELATIONEFFECTS IN ORDERED ALLOYS WITH THE B2 STRUCTURE', PHILOSOPHICAL MAGAZINE APHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 72 249265 (1995)



1994 
QIN Z, MURCH GE, 'COLLECTIVE COSINE RELATIONS AND THE DECAY OF THE COLLECTIVE CORRELATION PROCESS IN SOLIDSTATE DIFFUSION', PHILOSOPHICAL MAGAZINE APHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 70 481491 (1994)



1993 
Belova IV, Murch GE, 'Thermal and DiffusionInduced Stresses in Crystalline Solids', Journal of Applied Physics, 77 127137 (1993) [C1]



1993 
QIN Z, MURCH GE, 'CORRELATIONEFFECTS IN DISLOCATION PIPE DIFFUSION .1. THEORY', PHILOSOPHICAL MAGAZINE APHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 67 369380 (1993)



1993 
QIN Z, MURCH GE, 'CORRELATIONEFFECTS IN DISLOCATION PIPE DIFFUSION .2. A MONTECARLO STUDY', PHILOSOPHICAL MAGAZINE APHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 67 381389 (1993)



1993 
QIN Z, MURCH GE, 'RELATIONS BETWEEN ATOMIC TRANSPORTCOEFFICIENTS IN A BINARYSYSTEM', PHILOSOPHICAL MAGAZINE APHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 67 757776 (1993)



1993 
QIN Z, MURCH GE, 'DECAY OF THE TRACER CORRELATION PROCESS IN SOLIDSTATE DIFFUSION', PHILOSOPHICAL MAGAZINE APHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 67 777788 (1993)



1993 
QIN Z, MURCH GE, 'COMPUTERSIMULATION OF COLLECTIVE CORRELATIONEFFECTS FOR DIFFUSION IN A RANDOM ALLOY', PHILOSOPHICAL MAGAZINE APHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 68 819830 (1993)



1993 
QIN Z, MURCH GE, 'COMPUTERSIMULATION OF TRACER DIFFUSION IN A BINARY ORDERED ALLOY WITH AN EQUILIBRIUM CONCENTRATION OF VACANCIES', PHILOSOPHICAL MAGAZINE APHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 68 831841 (1993)



1993 
QIN Z, MURCH GE, 'IMPURITY CORRELATION FACTORS AND THEIR RELATIONSHIP TO THE ISOTOPE EFFECT IN A BINARY ORDERED ALLOY', PHILOSOPHICAL MAGAZINE BPHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 68 677688 (1993)



1992 
Murch GE, 'DiffusionLimited Evaporation: A Monte Carlo Approach', High Temperature Science, 20 7585 (1992) [C1]



1992 
LIM SH, MURCH GE, OATES WA, 'CONFIGURATIONAL THERMODYNAMICS OF VACANCY FORMATION IN SOLIDS BY MONTECARLO SIMULATION', JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 53 175180 (1992)



1992 
LIM SH, MURCH GE, OATES WA, 'EQUILIBRIUM VACANCY CONCENTRATIONS IN NONSTOICHIOMETRIC B2 COMPOUNDS BY MONTECARLO SIMULATIONS', JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 53 181187 (1992)



1992 
QIN Z, MURCH GE, 'COLLECTIVE CORRELATIONEFFECTS IN SOLIDSTATE DIFFUSION', PHILOSOPHICAL MAGAZINE APHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 66 957973 (1992)



1991 
ZHANG L, MURCH GE, 'IONICCONDUCTIVITY AND THE MIXED ALKALI EFFECT IN A BINARYSYSTEM  A MONTECARLO STUDY', SOLID STATE IONICS, 47 125135 (1991)



1991 
MURCH GE, 'COMPUTERSIMULATION OF ATOMIC TRANSPORT IN IONIC SOLIDS  AN OVERVIEW', RADIATION EFFECTS AND DEFECTS IN SOLIDS, 119 753758 (1991)



1990 
LIM SH, MURCH GE, OATES WA, 'THERMODYNAMIC PROPERTIES OF ORDERED CSCLTYPE INTERMETALLIC COMPOUNDS FROM MONTECARLO SIMULATIONS', JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 51 10471052 (1990)



1990 
ZHANG L, MURCH GE, 'COMPUTERSIMULATION OF DEMIXING IN SOLIDSOLUTION OXIDES', PHILOSOPHICAL MAGAZINE APHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 62 267274 (1990)



1990 
LIDIARD AB, MURCH GE, QIN Z, ZHANG L, 'RELATIONS BETWEEN TRACER DIFFUSIONCOEFFICIENTS AND PHENOMENOLOGICAL COEFFICIENTS IN A BINARY SUBSTITUTIONAL ALLOY', PHILOSOPHICAL MAGAZINE APHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 62 595604 (1990)



1990 
OATES WA, MURCH GE, LIM SH, 'A TESTSITE METHOD FOR THE EVALUATION OF THE LATTICEGAS PRESSURE IN MONTECARLO SIMULATIONS', PHILOSOPHICAL MAGAZINE BPHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 61 337346 (1990)



1990 
LIM SH, MURCH GE, OATES WA, 'DIRECT EVALUATION OF CHEMICALPOTENTIALS IN SUBSTITUTIONAL SOLIDSOLUTIONS FROM MONTECARLO SIMULATIONS', PHILOSOPHICAL MAGAZINE BPHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 62 159172 (1990)



1990 
LIM SH, HASEBE M, MURCH GE, OATES WA, 'THERMODYNAMIC PROPERTIES OF BINARYALLOYS FROM MONTECARLO SIMULATIONS', PHILOSOPHICAL MAGAZINE BPHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 62 173191 (1990)



1990 
CHATURVEDI DK, MURCH GE, 'MONTECARLO STUDY OF STATIC CORRELATIONS IN LATTICE GASES WITH NEAREST AND NEXT NEAREST NEIGHBOR EXCLUSION', SOLID STATE IONICS, 38 255260 (1990)



1990 
LIM SH, MURCH GE, OATES WA, 'MONTECARLO CALCULATION OF PHASEEQUILIBRIA IN TERNARYSYSTEMS', CALPHADCOMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 14 2739 (1990)



1989 
LIM SH, MURCH GE, OATES WA, 'THERMODYNAMIC PROPERTIES OF TERNARY ALLOYS FROM MONTECARLO SIMULATIONS', JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 50 12511259 (1989)



1989 
ZHANG L, OATES WA, MURCH GE, 'COMPUTERSIMULATION OF THE DIFFUSION ISOTOPE EFFECT IN A BINARY ORDERED ALLOY', PHILOSOPHICAL MAGAZINE APHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 59 171177 (1989)



1989 
ZHANG L, OATES WA, MURCH GE, 'A COMPUTERSIMULATION STUDY OF MANNING RELATIONS IN A BINARY ALLOY WITH ORDER', PHILOSOPHICAL MAGAZINE BPHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 60 277288 (1989)



1989 
MURCH GE, DYRE JC, 'CORRELATIONEFFECTS IN IONICCONDUCTIVITY', CRC CRITICAL REVIEWS IN SOLID STATE AND MATERIALS SCIENCES, 15 345365 (1989)



1989 
LIM SH, MURCH GE, OATES WA, 'MONTECARLO CALCULATION OF THE FERRITE AUSTENITE EQUILIBRIUM IN FEC ALLOYS', CALPHADCOMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 13 139147 (1989)



1988 
ZHANG L, OATES WA, MURCH GE, 'COMPUTERSIMULATION OF CHEMICAL DIFFUSION IN AN ORDERED ALLOY', PHILOSOPHICAL MAGAZINE APHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 58 937946 (1988)



1988 
OATES WA, LIM SH, MURCH GE, 'DIRECT CALCULATION OF INCOHERENT PHASEDIAGRAMS BY MONTECARLO SIMULATION', PHILOSOPHICAL MAGAZINE LETTERS, 57 1116 (1988)



1987 
MURCH GE, CATLOW CRA, 'OXYGEN DIFFUSION IN UO2, THO2 AND PUO2  A REVIEW', JOURNAL OF THE CHEMICAL SOCIETYFARADAY TRANSACTIONS II, 83 11571169 (1987)



1987 
MURCH GE, OATES WA, 'AN ELASTICENERGYRELAXATION MONTECARLO HYBRID SCHEME OF COMPUTERSIMULATION FOR SOLIDS', PHILOSOPHICAL MAGAZINE LETTERS, 56 187190 (1987)



1987 
Murch GE, Oates WA, 'ELASTICENERGYRELAXATION MONTE CARLO HYBRID SCHEME OF COMPUTER SIMULATION FOR SOLIDS.', Philosophical Magazine Letters, 56 165171 (1987)
We describe a new method of computer simulation which combines the methods of lattice statics and Monte Carlo importancesampling. 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 importancesampling. The method is illustrated with a calculation of the zeroKelvin or configurational chemical potential in the linear deformable lattice gas.



1986 
MURRAY AD, MURCH GE, CATLOW CRA, 'A NEW HYBRID SCHEME OF COMPUTERSIMULATION BASED ON HADES AND MONTECARLO  APPLICATION TO IONICCONDUCTIVITY IN Y3+ DOPED CEO2', SOLID STATE IONICS, 189 196202 (1986)



1986 
MURCH GE, DYRE JC, 'CORRELATIONEFFECTS IN TRACER DIFFUSION AND IONICCONDUCTIVITY', SOLID STATE IONICS, 20 203207 (1986)



1986 
DYRE JC, MURCH GE, 'CORRELATIONEFFECTS IN TRACER DIFFUSION AND IONICCONDUCTIVITY .2.', SOLID STATE IONICS, 21 139142 (1986)



1985 
Murch GE, 'Ionic Conductivity and Tracer Diffusion in a System Containing Random Traps', Journal of Physics and Chemistry of Solids, 46 5359 (1985) [C1]



1985 
Murch GE, Rothman SJ, 'Grain Boundary Diffusion at High Densities of Grain Boundaries', Diffusion and Defect Data, 42 1728 (1985) [C1] 


1985 
Murch GE, 'Comments on an Analysis of the Stoichiometry and Temperature Dependence of Cation Diffusion in Wustite, Fe1delta O', Physical Review B, 32 42374238 (1985) [C1] 


1984 
MURCH GE, 'THE DIFFUSION EQUATION  A RANDOMWALK METHOD OF SOLUTION', JOURNAL OF METALS, 36 7979 (1984) 


1984 
SATO H, MURCH GE, 'TRACER DIFFUSION IN AN ORDERED ALLOY  APPLICATION OF THE PATH PROBABILITY AND MONTECARLO METHODS', JOURNAL OF METALS, 36 33 (1984) 


1984 
MURCH GE, 'DIFFUSIONLIMITEDEVAPORATION  THE EFFECT OF A CONCENTRATION DEPENDENT DIFFUSIONCOEFFICIENT', JOURNAL OF METALS, 36 3636 (1984) 


1984 
Murch GE, 'Monte Carlo Calculation of Correlation and VacancyWind Effects in Diffusion', Materials Science Forum, 1 199209 (1984) [C1]



1984 
Murch GE, Rothman SJ, 'Application of the Monte Carlo Method to Solid State Diffusion: A Tutorial Approach', Nontraditional Methods in Diffusion, 281305 (1984) [C1]



1984 
Murch GE, 'Some Tracer Correlation Factors in the FCC Lattice', Journal of Physics and Chemistry of Solids, 45 451452 (1984) [C1]



1984 
Murch GE, 'Diffusion Correlation and Isotope Effects in High Defect Content Solids', Philiosophical Magazine A, 49 2129 (1984) [C1]



1983 
MURCH GE, ROTHMAN SJ, 'APPLICATION OF THE MONTECARLO METHOD TO SOLIDSTATE DIFFUSION', JOURNAL OF METALS, 35 A42A42 (1983)



1983 
Murch GE, 'A Computer Simulated Random Walk Analysis of Diffusion in Dislocations', Diffusion and Defect Data, 32 18 (1983) [C1] 


1983 
Murch GE, 'Oxygen Diffusion in Uranium Dioxide: An Overview', Diffusion and Defect Data, 32 919 (1983) [C1] 


1983 
MURCH GE, 'THE EXACT NERNSTEINSTEIN EQUATIONS AND THE INTERPRETATION OF CROSS PHENOMENOLOGICAL COEFFICIENTS IN UNARY, BINARY, AND AMBIPOLAR SYSTEMS', RADIATION EFFECTS AND DEFECTS IN SOLIDS, 73 299305 (1983)



1982 
Murch GE, 'Chemical Diffusion in a OneDimensional Lattice With Two Sites Inequivalent', Journal of Physics and Chemistry of Solids, 43 773776 (1982) [C1]



1982 
Murch GE, 'Correlation Effects in Diffusion in a TwoSublattice Structure', Journal of Physics and Chemistry of Solids,, 43 243247 (1982) [C1]



1982 
Murch GE, 'The NernstEinstein Relation in High Defect Content Solids', Philosophical Magazine A, 45 685692 (1982) [C1]



1982 
Murch GE, 'Computer Simulation of Tracer Diffusion in a Concentrated Alloy With Short Range Order', Philosophical Magazine A, 45 941956 (1982) [C1]



1982 
Murch GE, 'Computer Simulation of Tracer Diffusion in a Concentrated Alloy With Long Range Order', Philosophical Magazine A, 46 565573 (1982) [C1]



1982 
Murch GE, 'Computer Simulation of the VacancyWind Effect in a Concentrated Alloy With Long and Short Range Order', Philosophical Magazine A, 46 575582 (1982) [C1]



1982 
Murch GE, 'An Expression for the VacancyWind Effect in Diffusion in a Binary Substitutional Alloy', Philosophical Magazine A, 46 151159 (1982) [C1]



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 929940 (1982) [C1]



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 699709 (1982) [C1]



1982 
Murch GE, 'An expression for the vacancywind effect in diffusion in a binary substitutional alloy', Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties, 46 151159 (1982)
A general expression is derived for the vacancywind 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 vacancywind 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 NernstEinstein equation derived recently by Murch in the unary system. A realization by Monte Carlo computer simulation of the expression was made for the randomalloy model. The results obtained were in excellent agreement with the results of the analysis by Manning. © 1982 Taylor & Francis Group, LLC.



1982 
MURCH GE, 'DIFFUSION AND THE VACANCYWIND EFFECT IN A CONCENTRATED BINARY ALLOY WITH ORDER', JOURNAL OF METALS, 34 33 (1982) 


1982 
Murch GE, 'The Haven Ratio in Fast Ion Conductors', Solid State Ionics, 7 177198 (1982) [C1]



1981 
Murch GE, 'SelfDiffusion in Nonstoichiometric Compounds', Journal of Physics and Chemistry of Solids, 42 227231 (1981) [C1]



1981 
Murch GE, Rothman SJ, 'Diffusion, Correlation and Percolation in a Random Alloy', Philosophical Magazine A, 43 229238 (1981) [C1]



1981 
Murch GE, 'A Monte Carlo Study of Diffusion in a Model of an Ordered Adsorbate', Philosophical Magazine A, 43 871882 (1981) [C1]



1981 
Murch GE, 'The Haven Ratio in the Vicinity of Order/Disorder Transitions in Some TwoDimensional Lattice Gases', Solid State Ionics, 5 117120 (1981) [C1]



1980 
Murch GE, 'Carbon Diffusion in Hyperstoichiometric Uranium Carbide', Journal of Nuclear Materials, 58 244245 (1980) [C1]



1980 
MURCH GE, 'HIGHTEMPERATURE THERMODYNAMIC PROPERTIES OF THE UC2]2 PHASE  COMMENT', JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 41 411411 (1980)



1980 
Murch GE, 'Comments on "hightemperature thermodynamic properties of the UC



1980 
Murch GE, 'Comments on the High Temperature Thermodynamics of the UC1_2 Phase', Journal of Physics and Chemistry of Solids, 41 (1980) [C1] 


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 785791 (1980) [C1]



1980 
Murch GE, 'Diffusion in Highly Defective Solids: the Haven Ratio in the Athermal Lattice Gas', Philosophical Magazine, 41 701711 (1980) [C1]



1980 
Murch GE, 'Chemical Diffusion in Highly Defective Solids', Philosophical Magazine A, 41 157163 (1980) [C1]



1980 
MURCH GE, 'COMPUTERSIMULATION OF BULK AND SURFACE CHEMICAL DIFFUSION OF LIGHTATOMS IN METALS', JOURNAL OF METALS, 32 1414 (1980) 


1980 
ROTHMAN SJ, NOWICKI LJ, MURCH GE, 'SELFDIFFUSION IN AUSTENITIC FECRNI ALLOYS', JOURNAL OF PHYSICS FMETAL PHYSICS, 10 383398 (1980)



1980 
Murch GE, 'Computer Simulation of the Diffusion Behaviour of an Ordered Absorbate', Ordering in Two Dimensions, 323325 (1980) [C1] 


1979 
Murch GE, 'A Monte Carlo Demonstration of Diffusion in an Electric Field', American Journal of Physics, 47 958960 (1979) [C1]



1979 
Murch GE, 'A Monte Carlo Calculation as an Aid in Teaching Solid State Diffusion', American Journal of Physics, 97 7880 (1979) [C1]



1979 
Murch GE, Thorn RJ, 'A Model for the Carbon Activity in Nonstoichiometric Thorium Carbide', Journal of Nuclear Materials, 82 430434 (1979) [C1]



1979 
Murch GE, 'Calculation of the Correlation Factor for a Carbon Diffusion Mechanism in Hyperstoichiometric Uranium Carbide', Journal of Nuclear Materials, 57 239242 (1979) [C1]



1979 
Murch GE, Thorn RJ, 'Computer Simulation of the Carbon Diffusivity in Austenite', Journal of Physics and Chemistry of Solids, 40 389391 (1979) [C1]



1979 
Murch GE, Thorn RJ, 'Calculation of the Diffusion Correlation Factor by Monte Carlo Methods', Philosophical Magazine A, 39 673677 (1979) [C1]



1979 
Murch GE, Thorn RJ, 'Isothermal Transport in the Lattice Gas', Philosophical Magazine A, 40 477484 (1979) [C1]



1979 
Murch GE, Thorn RJ, 'Computer Simulation of the Drift Mobility of an Ionic Impurity in an Electric Field', Philosophical Magazine A, 39 259264 (1979) [C1]



1979 
Murch GE, Thorn RJ, 'Physical Correlation Effects in the Lattice Gas', Solid State Ionics, 1 333335 (1979) [C1] 


1979 
Murch GE, 'A Relation between the Activation Energy for Self Diffusion and the Partial Molar Energy in Interstitial Solid Solutions', Acta Metallurgica, 27 17011704 (1979) [C1]



1979 
Murch GE, Thorn RJ, 'Computer Simulation of the Carbon Activity in Austenite', Acta Metallurgica, 27 201204 (1979) [C1]



1978 
MURCH GE, THORN RJ, 'COMPUTERSIMULATION OF IONICCONDUCTIVITY', JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 125 C130C130 (1978) 


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 237244 (1978) [C1]



1978 
Murch GE, Thorn RJ, 'The Cooperative Nature of Interstitial Diffusion in Metals', Journal of Nuclear Materials, 6970 571572 (1978) [C1] 


1978 
Murch GE, Thorn RJ, 'The Mechanism of Oxygen Diffusion in Near Stoichiometric Uranium Dioxide', Journal of Nuclear Materials, 11 219226 (1978) [C1]



1978 
Murch GE, Thorn RJ, 'Drift Mobility Correlation in a Simple Cubic Lattice', Physics and Chemistry of Solids, 39 13011305 (1978) [C1]



1978 
Murch GE, Thorn RJ, 'Monte Carlo Calculation of the Simultaneous Ionic Conductivity and Tracer Diffusion in bAlumina', Philosophical Magazine, 37 8593 (1978) [C1]



1978 
Murch GE, Thorn RJ, 'Computer Simulation of the Correlation Factor for Impurity Diffusion', Philosophical Magazine, 38 125130 (1978) [C1]



1977 
Murch GE, Thorn RJ, 'Computer Simulation of the Carbon Activity and Transport in UCx', Transactions of the American Nuclear Society, 27 299300 (1977) 


1977 
Murch GE, Thorn RJ, 'Interstitial Solute Diffusion in Metals', Journal of Physics and Chemistry of Solids, 38 789793 (1977) [C1]



1977 
MURCH GE, THORN RJ, 'MONTECARLO STUDY OF SODIUM DIFFUSION IN BETAALUMINA', PHILOSOPHICAL MAGAZINE, 36 517527 (1977)



1977 
Murch GE, Thorn RJ, 'Diffusional Aspects of Nonstoichiometry: a Model for UCx', Philosophical Magazine, 35 14411451 (1977) [C1]



1977 
Murch GE, Thorn RJ, 'Computer Simulation of Sodium Diffusion in Beta"Alumina', Philosophical Magazine, 35 493502 (1977) [C1]



1977 
Murch GE, Thorn RJ, 'Computer Simulation of Ionic Conductivity: Application to BetaAlumina', Philosophical Magazine, 36 529539 (1977) [C1]



1977 
Murch GE, 'A Monte Carlo Analysis of Sodium Diffusion in bAlumina', Philosophical Magazine, 36 512527 (1977) [C1] 


1977 
Murch GE, Thorn RJ, 'Computer simulation of sodium diffusion in ß¿alumina', Philosophical Magazine, 35 493502 (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.



1976 
Murch GE, Thorn RJ, 'Thermodynamics of Nonstoichiometry: a Model for UCx', Philosophical Magazine, 34 299309 (1976) [C1]



1976 
Murch GE, Thorn RJ, 'Computer Simulation of the Chemical Potential', Nuclear Metallurgy, 20 245251 (1976) [C1]



1975 
Murch GE, 'Comments on the Mechanism of SelfDiffusion of Carbon in Hyperstoichiometric Uranium Carbide', Journal of Nuclear Materials, 55 355356 (1975) [C1]



1975 
Debruin HJ, Murch GE, Bakker H, Van Der Meij LJ, 'Diffusion Correlation in Random Alloys', Thin Solid Films, 25 4762 (1975) [C1]



1975 
Murch GE, 'A Monte Carlo Analysis of Diffusion and Thermodynamics in UO2+x', Philiosophical Magazine, 32 11291140 (1975) [C1]



1975 
Murch GE, Bradhurst DH, Debruin HJ, 'Oxygen SelfDiffusion in Nonstoichiometric Uranium Dioxide', Philosophical Magazine, 32 11411150 (1975) [C1]



1974 
Murch GE, Rolls JM, Debruin HJ, 'Diffusion in Nonstoichiometric Solids: a Monte Carlo Analysis for Pyrrhotite', Philosophical Magazine, 29 337348 (1974) [C1]



1973 
Debruin HJ, Murch GE, 'Diffusion Correlation Effects in Nonstoichiometric Solids', The Philosophical Magazine, 27 14751488 (1973) [C1]


