Multiscale Modelling of Diffusion and Diffusion Phase Transformations

• A.V. Nazarov, PhD (Phys.-Math.), Associate Professor, Head of the group

Using original theoretical approaches, the group performs multiscale modelling of defects and their complexes, diffusion processes and diffusion phase (structural) transformations in metals and alloys:

• Interdiffusion in binary and multicomponent (high-entropy) alloys
• Kinetics of void growth in metals
• Diffusion mechanisms in intermetallics studied by computer simulation
• Kinetics of segregation (Cottrell atmosphere) formation in elastic fields of dislocations
• Effect of pressure on diffusion of point defects and their complexes
• Effect of elastic fields on vacancy and atom fluxes

• Computer codes developed within the group on the basis of original algorithms and models
• NRNU MEPhI multi-core computing cluster

Papers by the group staff (from Crossref and OpenAlex).

2023

• Modeling of the Atomic Structure in the Vicinity of Spherical Voids in Aluminum and the Calculation of Anisotropy of the Void Growth Rate.
  Nazarov A.V., Mel’nikov A.P., Mikheev A.A.
  Physics of Metals and Metallography, 2023, vol. 124(9), pp. 851-856. doi:10.1134/s0031918x23601488

2022

• On the Theory of Interdiffusion in Ternary Alloys.
  Nazarov A.V.
  Physics of Metals and Metallography, 2022, vol. 123(5), pp. 425-431. doi:10.1134/s0031918x22050106
• On the Theory of Interdiffusion in Ternary Alloys: Concentration Dependences of Kinetics-Related Coefficients.
  Sergeev G.V., Makarova V.A., Kahidze R.Z., Nazarov A.V.
  Physics of Metals and Metallography, 2022, vol. 123(5), pp. 432-438. doi:10.1134/s0031918x22050155
• Simulation features of atom jumps at constant temperature and under different pressure by the Molecular Dynamics.
  Boboqambarova M.A., Nazarov A.V.
  MRS Advances, 2022, vol. 7(30), pp. 689-694. doi:10.1557/s43580-022-00307-1

2020

• Kinetics of segregation formation in elastic field of edge dislocation in bcc iron.
  Gusev A.A., Nazarov A.V.
  IOP Conference Series: Materials Science and Engineering, 2020, vol. 1005(1), art. 012028. doi:10.1088/1757-899x/1005/1/012028
• Modeling the atomic structure in the vicinity of the spherical voids and calculation of void growth rate anisotropy in bcc iron and tungsten.
  Nazarov A.V., Melnikov A.P., Mikheev A.A., Ershova I.V.
  IOP Conference Series: Materials Science and Engineering, 2020, vol. 1005(1), art. 012026. doi:10.1088/1757-899x/1005/1/012026
• Molecular static simulation of edge dislocation core in bcc iron.
  Gusev A.A., Nazarov A.V.
  IOP Conference Series: Materials Science and Engineering, 2020, vol. 1005(1), art. 012027. doi:10.1088/1757-899x/1005/1/012027
• Simulation of the atomic structure near voids and estimation of their growth rate anisotropy.
  Nazarov A.V., Mikheev A.A., Melnikov A.P.
  Journal of Nuclear Materials, 2020, vol. 532, art. 152067. doi:10.1016/j.jnucmat.2020.152067

2018

• K.P. Gurov’s hole gas method and an alternative theory of interdiffusion.
  Nazarov A.V.
  Physics and Chemistry of Materials Treatment, 2018, pp. 48-62. doi:10.30791/0015-3214-2018-2-48-62
• Simulation of Correlation Effects in Ordering Binary Alloys.
  Savvin M.V., Nazarov A.V.
  KnE Materials Science, 2018, vol. 4(1), art. 378. doi:10.18502/kms.v4i1.2188

2016

• Kinetics of segregation formation in the vicinity of edge dislocation in fcc metals.
  Nazarov A.V., Mikheev A.A., Ershova I.V., Zaluzhnyi A.G.
  IOP Conference Series: Materials Science and Engineering, 2016, vol. 130, art. 012062. doi:10.1088/1757-899x/130/1/012062

• Correlation effects in diffusion of substitutional impurities in BCC metals. A.A. Ryabchenko, Master, 2020
• Effect of atomic ordering in alloys on self-diffusion and interdiffusion coefficients. N.A. Butov, Master, 2020
• Molecular dynamics model accounting for the elastic medium around the main simulation cell for calculating defect properties. M.A. Bobokambarova, Master, 2020
• Atomic structure near nanovoids and anisotropy of void growth rate in BCC and FCC metals. A.P. Melnikov, Master, 2019
• Diffusion processes in ordered B2 structures. D.A. Belobraga, Master, 2019
• Edge dislocation core structure and kinetics of Cottrell atmosphere formation in alpha iron. A.A. Gusev, Master, 2018
• Correlation effects in atomic diffusion in ordering binary BCC alloys by kinetic Monte Carlo. M.V. Savvin, Master, 2017