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 
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, 121 (2016)
Â© 2016 Informa UK Limited, trading as Taylor & Francis GroupEquilibrium molecular dynamics simulation in conjunction with the GreenKubo formalism is employed to study the transp... [more]
Â© 2016 Informa UK Limited, trading as Taylor & Francis GroupEquilibrium 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 
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]
Â© 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]
Â© 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 
Evteev AV, Levchenko EV, Momenzadeh L, Sohn Y, Belova IV, Murch GE, 'Molecular dynamics study of phononmediated thermal transport in a Ni 50Al 50 melt: Case analysis of the influence of the process on the kinetics of solidification', Philosophical Magazine, 95 90111 (2015) [C1]
Â© 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 cal... [more]
Â© 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 
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 GreenÂ¿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 phononÂ¿phonon scattering processes is considered, while the contribution due to phononÂ¿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 1Â¿20Â¿THz.



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]
Â© 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]
Â© 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 Ã 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 
Evteev AV, Levchenko EV, Belova IV, Murch GE, 'Twofluid nature of phonon heat conduction in a monatomic lattice', Philosophical Magazine, 95 25712595 (2015) [C1]
Â© 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... [more]
Â© 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 
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 investigated ... [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. Â© 2014 Elsevier Ltd. 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. Â© 2013 Â© 2013 Taylor & Francis.



2014 
Evteev AV, Levchenko EV, Belova IV, Kozubski R, Liu ZK, Murch GE, 'Thermotransport in binary system: Case study on Ni50Al50 melt', Philosophical Magazine, 94 35743602 (2014) [C1]
Â© 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]
Â© 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 
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]
Â© 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 twosta... [more]
Â© 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 
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 
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 
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 
Prizhimov AS, Ievlev VM, Evteev AV, 'Molecular dynamics simulation of the heteroepitaxial growth of CuPd solid solution films on Pd(001)', Physics of the Solid State, 55 213219 (2013) [C1]
The specific features of the heteroepitaxial growth of CuPd solid solution films on the (001) surface of a Pd crystal at temperatures of 600 and 1000 K have been investigated usi... [more]
The specific features of the heteroepitaxial growth of CuPd solid solution films on the (001) surface of a Pd crystal at temperatures of 600 and 1000 K have been investigated using the molecular dynamics simulation. The condensation from a twocomponent flow has been simulated by a sequential deposition of Cu and Pd atoms with concentrations of 60 at % Cu and 40 at % Pd by portions of 0. 1 ML, which corresponds to an effective deposition rate of ~3. 3 Ã 109 ML/s. It has been established that there is a coherent conjugation of the crystal lattices of the film and the substrate. The growth is accompanied by the formation of an intermediate solid solution monolayer phase: the phase is formed in the first layer of the film at a temperature of 600 K and in the upper layer of the substrate at 1000 K. Â© 2013 Pleiades Publishing, Ltd.



2013 
Dunaev DG, Kosilov AT, Evteev AV, Levchenko EV, 'Structure change of the Cu64Zr36 metallic glass in the conditions of uniaxial deformation', Glass Physics and Chemistry, 39 155161 (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. Â© 2013 Taylor & Francis Group, LLC.



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 
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 
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. Â© 2012 Institute of Materials, Minerals and Mining Published by Maney on behalf of the Institute.



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 
Korol AV, Kosilov AT, Milenin AV, Evteev AV, Levchenko EV, 'Structural organization in the Cu(80)Zr(20) metallic glass', Journal of Experimental and Theoretical Physics, 112 10131019 (2011) [C1]



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 
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 
Levchenko EV, Evteev AV, Vakhmin SY, Kosilov AT, Pryadil'Shchikov AY, 'Cluster model of the structural organization of amorphous iron', Physics of Metals and Metallography, 109 563567 (2010) [C1]



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 
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 
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]



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 
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 
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 
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 
Pryadilshchikov AY, Kosilov AT, Evteev AV, Levchenko EV, 'Structural organization of icosahedral coordination polyhedra in a molecular dynamics model of the Ni60Ag40 metallic glass', Journal of Experimental and Theoretical Physics, 107 430434 (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 
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 
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 
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 
Evteev AV, Ievlev VM, Kosilov AT, Prizhimov AS, 'Regularity of selforganization of the atomic structure of the interphase boundary in a crystalnanoparticle heterosystem', Journal of Surface Investigation: XRay, Synchrotron and Neutron Techniques, 2 127132 (2008) [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 
Pryadilshchikov AY, Kosilov AT, Evteev AV, Levchenko EV, 'MolecularDynamics study of the Ni60Ag40 binary alloy glass transition', JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 105 11841189 (2007) [C1]



2007 
Evteev AV, Ievlev VM, Kosilov AT, Prizhimov AS, 'Relaxed atomic structure of the interphase boundary in a 'hemispherical nanoparticlecrystal' heterogeneous system', Physics of the Solid State, 49 785790 (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 
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 
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]



2006 
Evteev AV, Ievlev VM, Kosilov AT, Prizhimov AS, 'Orientation dependence of the heteroepitaxial growth of Ni films on Pd', PHYSICS OF METALS AND METALLOGRAPHY, 101 577584 (2006) [C1]



2006 
Evteev AV, Kosilov AT, Levchenko EV, Logachev OB, 'Influence of liquidglass transition on diffusion and nucleation in computersimulated iron', DIFFUSION IN SOLIDS  PAST, PRESENT AND FUTURE, 249 97104 (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 
Dmitriev AA, Evteev AV, Ievlev VM, Kosilov AT, Levchenko EV, 'Simulation of the oriented crystallisation of Cu/Pd(001) amorphous film', Solid State Phenomena, 115 311314 (2006) [C1]



2006 
Evteev AV, Kosilov AT, Levchenko EV, Logachev OB, 'Kinetics of isothermal nucleation in a supercooled iron melt', PHYSICS OF THE SOLID STATE, 48 815820 (2006) [C1]



2005 
Evteev AV, Kosilov AT, Levchenko EV, Logachev OB, 'The influence of the icosahedral percolation transition in supercooled liquid iron on the diffusion mobility of atoms', JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 101 521527 (2005) [C1]



2005 
Dmitriev AA, Evteev AV, Ievlev VM, Kosilov AT, 'Moleculardynamics simulation of the oriented crystallization of an Ni amorphous film on a singular Pd(001) surface', PHYSICS OF METALS AND METALLOGRAPHY, 100 129133 (2005) [C1]



2005 
Evteev AV, Ievlev VM, Kosilov AT, Prizhimov AS, 'Moleculardynamics simulation of hydrogen diffusion in Pd', PHYSICS OF METALS AND METALLOGRAPHY, 100 179181 (2005) [C1] 


2004 
Evteev AV, Kosilov AT, Levchenko EV, 'Atomic mechanisms of pure iron vitrification', Zhurnal Eksperimental'noj i Teoreticheskoj Fiziki, 126 600608 (2004) [C1]



2004 
Dmitriev AA, Evteev AV, Ievlev VM, Kosilov AT, 'Structural selforganization in a metallic heterogeneous system crystalmonolayered film with large component dimensional misfit', Doklady Akademii Nauk, 396 328331 (2004)
In the framework of molecular dynamic modeling using multiparticle potentials calculated on the basis of submerged atom method, in the system Ni monolayer on (001) Pd singular sur... [more]
In the framework of molecular dynamic modeling using multiparticle potentials calculated on the basis of submerged atom method, in the system Ni monolayer on (001) Pd singular surface it is shown that due to structuralmorphologic transformations and diffusive exchange of locations between Ni and Pd atoms formed is the heterostructure: (001) Pdmonolayer of solid solution 75%Ni25%Pdmonolayer of solid solution 79%Pd21%Ni. Formation of two adjacent solid solutions' monolayers allows their coherent conjugation via elastic deformation and explains pseudometamorphism of subnanometerthickness films at large component dimensional misfit in initial heterostructure.



2004 
Dmitriev AA, Evteev AV, Ievlev VM, Kosilov AT, 'Structural selforganization in a (crystalmonolayer film) metallic heterogeneous system with large dimensional discrepancy between the components', DOKLADY PHYSICS, 49 292295 (2004) [C1]



2004 
Evteev AV, Kosilov AT, Levchenko EV, 'Atomic mechanisms of pure iron vitrification', JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 99 522529 (2004) [C1]



2004 
Evteev AV, Kosilov AT, Solyanik SA, 'Atomic mechanisms and kinetics of selfdiffusion on the Pd(001) surface', PHYSICS OF THE SOLID STATE, 46 17811784 (2004) [C1]



2003 
Evteev AV, Kosilov AT, Levtchenko EV, 'Atomic mechanisms of formation and structure relaxation of Fe83M17 (M : C, B, P) metallic glass', ACTA MATERIALIA, 51 26652674 (2003) [C1]



2003 
Dmitriev AA, Evteev AV, Kosilov AT, 'Application of the embeddedatom method of simulation of crystallization and melting of thin copper film', Poverkhnost Rentgenovskie Sinkhronnye i Nejtronnye Issledovaniya, 9196 (2003) 


2003 
Dmitriev AA, Evteev A, Kosilov AT, 'Application of the Embedded Atom Method for the Modeling of Crystallization and Melting of Copper Thin Film', Surface, 5 7478 (2003) [C3] 


2002 
Evteev AV, Kosilov AT, Levchenko EV, 'Crystallization, melting, and glassification of a model metallic alloy Fe95C5 upon ultrarapid heating and quenching', Fizika Metallov i Metallovedenie, 94 59 (2002)
Molecular dynamics was used to study the structural and phase transformations of the model of an initially amorphous Fe95C5 alloy upon ultrarapid heating and cooling at an average... [more]
Molecular dynamics was used to study the structural and phase transformations of the model of an initially amorphous Fe95C5 alloy upon ultrarapid heating and cooling at an average rate of Â¿ 6.6Ã1011 K/s. Upon heating from 1140 to 1200 K, the model system was found to undergo crystallization with the formation of an interstitial solid solution of carbon in aFe. The model system melts at T = 18001900 K. Upon subsequent cooling, the alloy is glassified at T =1020 K. The energy of the homogeneous formation of a crystallization center (Â¿0.79 eV) in the bulk of the amorphous phase of the Fe95C5 alloy was calculated by the model of the activationenergy spectrum.



2002 
Evteev AV, Kosilov AT, Levchenko EV, 'Structural model for vitrification of pure metals', JETP LETTERS, 76 104106 (2002) [C1]



2002 
Evteev AV, Kosilov AT, Levchenko EV, 'Crystallization, melting, and glassification of a model metallic alloy Fe95C5 upon ultrarapid heating and quenching', PHYSICS OF METALS AND METALLOGRAPHY, 94 119123 (2002) [C1]



2002 
Evteev AV, Kosilov AT, Levchenko EV, 'Atomic shortrange order in FeC amorphous metal alloys', IZVESTIYA AKADEMII NAUK SERIYA FIZICHESKAYA, 66 802805 (2002) [C1]



2001 
Evteev AB, Kosilov AT, 'Effect of atom dimension of metalloid on structure of metallic glasses Fe83M17 (M: C, B, P)', Rasplavy, 8292 (2001) [C1]
An information about structure of shortrange ordering the amorphous Febased alloys, capable to vitrification, and its dependence on atom size of metalloid is obtained via comput... [more]
An information about structure of shortrange ordering the amorphous Febased alloys, capable to vitrification, and its dependence on atom size of metalloid is obtained via computer experiment. The latter is carried out by the example of Fe83M17 (M: C, B, P) amorphous alloy with composition close to eutectic one by using the methods of molecular dynamics of static relaxation. A local atomic structure of systems is investigated with the help of statisticalandgeometrical analysis, based on the Voronov's radical polyhedron.



2001 
Evteev AV, Kosilov AT, Milenin AV, 'Phase and structural transformations in a molecular dynamics model of iron under ultrafast heating and cooling', PHYSICS OF THE SOLID STATE, 43 22842289 (2001) [C1]



2000 
Evteev AV, Kosilov AT, Milenin AV, 'Computer simulation of the crystallization of amorphous iron under isochronous annealing conditions', JETP LETTERS, 71 201203 (2000) [C1]



1998 
Evteev AV, Kosilov AT, 'Simulation of liquid and amorphous iron', Rasplavy, 5561 (1998) [C1]
Structure and thermodynamic properties of liquid and amorphous iron in the process of isochoric cooling with average rate equal to 1013 K/s are investigated by molecular dynamics ... [more]
Structure and thermodynamic properties of liquid and amorphous iron in the process of isochoric cooling with average rate equal to 1013 K/s are investigated by molecular dynamics and continuous static relaxation methods. The molecular dynamics model (MDM) contains 2000 atoms with empirical pair potential chosen from the elastic properties of airon. Stepbystep cooling MDM of melt under dynamic conditions with greater number of particles permits to take into account the processes of local rearrangement of amorphous iron structure under quenching.



1998 
Evteev A, Kosilov AT, 'A Software of Molecular Dynamics and Static Relaxation Methods for the Simulation of the Structure of Disordered Systems and Results of its Application for Fe83B17 Alloy', Seria Materialovedenie, 1 411 (1998) [C1] 

