Section of Theory and computer simulations in materials science and condensed matter physics

The numerical investigation of the behaviour of a Cu-graphene composite under harmonic impact revealed that if the graphene component is subjected to harmonic driving, it becomes the predominant channel for energy transport due to its wider phonon spectrum and greater number of phonons

Nonlinear supratransmission effect in copper-graphene composite

The numerical investigation of the behaviour of a Cu-graphene composite under harmonic impact revealed that if the graphene component is subjected to harmonic driving, it becomes the predominant channel for energy transport due to its wider phonon spectrum and greater number of phonons
A.M. Kazakov, P.V. Zakharov, G.F. Korznikova, Y.V. Bebikhov, E.A. Korznikova
PDF PDF  Article
Year: 2023 Volume: 13     Issue: 4s Pages: 499-504


The influence of the rate of change in temperature and size of nickel nanoparticles on the features of the nanocrystalline structure formed during crystallization and devitrification was studied by the method of molecular dynamics

Molecular dynamics study of the formation of a nanocrystalline structure during crystallization and devitrification of nickel nanoparticles

The influence of the rate of change in temperature and size of nickel nanoparticles on the features of the nanocrystalline structure formed during crystallization and devitrification was studied by the method of molecular dynamics
G.M. Poletaev, Y.Y. Gafner, S.L. Gafner, A.V. Sannikov, I.V. Zorya
PDF PDF  Article
Year: 2023 Volume: 13     Issue: 4s Pages: 420-425

1. A theoretical study of new autointercalated carbon compounds formed from hexagonal graphyne layers has been performed.
2. The most stable nanostructured materials should be composed of autointercalated alpha-graphyne-1.
3. A porous orthorombic three-dimensional phase can be obtained on the basis of alpha-graphyne-1.

Calculations of the structure and properties of autointercalated graphyne layers

1. A theoretical study of new autointercalated carbon compounds formed from hexagonal graphyne layers has been performed. 2. The most stable nanostructured materials should be composed of autointercalated alpha-graphyne-1. 3. A porous orthorombic three-dimensional phase can be obtained on the basis of alpha-graphyne-1.
V.A. Greshnyakov, V.V. Pavlik
PDF PDF  Article
Year: 2023 Volume: 13     Issue: 4 Pages: 323-328

3D view of topological charge phase diagram. Axes are parameters of exchange and magnetoelectric interaction, height is absolute value of topological charge in ground state.

Skyrmion phases in ground state of magnetoelectric bilayer induced by planar Dzyaloshinskii-Moriya interaction

3D view of topological charge phase diagram. Axes are parameters of exchange and magnetoelectric interaction, height is absolute value of topological charge in ground state.
A.G. Nugumanov, I.F. Sharafullin, M.K. Kharrasov
PDF PDF  Article
Year: 2023 Volume: 13     Issue: 4 Pages: 317-322

It has been established that the localization of crystalline LaB6 nanoparticles determines the work function of the hybrid carbon nanomaterial single-walled nanotubes/graphene. As the mass fraction of LaB6 nanoparticles increases, the work function decreases.

Effect of LaB6 nanoparticles on the electronic and emission properties of single-walled carbon nanotubes / graphene hybrid 1D nanomaterial

It has been established that the localization of crystalline LaB6 nanoparticles determines the work function of the hybrid carbon nanomaterial single-walled nanotubes/graphene. As the mass fraction of LaB6 nanoparticles increases, the work function decreases.
O.E. Glukhova, M.M. Slepchenkov
PDF PDF  Article
Year: 2023 Volume: 13     Issue: 4 Pages: 312-316



The impulse load wave pattern of the planar target with the simple shaped long-length impactor as a two-dimensional bar is presented. Needle-like spall fracture occurs under shock loading of the target surface with spherical particles.

Specific features of target pulse destruction under impact by an elongated solid

The impulse load wave pattern of the planar target with the simple shaped long-length impactor as a two-dimensional bar is presented. Needle-like spall fracture occurs under shock loading of the target surface with spherical particles.
S.N. Buravova, E.V. Petrov, V.O. Kopytskiy
PDF PDF  Article
Year: 2023 Volume: 13     Issue: 3 Pages: 232-236

New two-dimensional structure - diamane have been studied by molecular dynamics simulation. The stiffness constants are calculated from molecular dynamics and then applied to analize Young's modulus, shear modulus, and Poisson's ratio.

Elastic properties of diamane

New two-dimensional structure - diamane have been studied by molecular dynamics simulation. The stiffness constants are calculated from molecular dynamics and then applied to analize Young's modulus, shear modulus, and Poisson's ratio.
P.V. Polyakova, L.K. Galiakhmetova, R.T. Murzaev, D.S. Lisovenko, J.A. Baimova
PDF PDF  Article
Year: 2023 Volume: 13     Issue: 2 Pages: 171-176



Simulation of hydrides’ morphology in zirconium in 3D representation assuming classical heterogenous nucleation and diffusion growth with taking into account the mutual influence of neighbors.

Evolution of an approach to the modeling of zirconium hydrides morphology based on Monte-Carlo method in 3D representation

Simulation of hydrides’ morphology in zirconium in 3D representation assuming classical heterogenous nucleation and diffusion growth with taking into account the mutual influence of neighbors.
T.N. Aliev, M.Y. Kolesnik
PDF PDF  Review
Year: 2023 Volume: 13     Issue: 2 Pages: 143-148


1. Modified Likhachev-Volkov  model  may be successfully used for the simulation of the strain variation during cooling and isothermal holding under stress.
2. To describe the strain variation on holding after active deformation, elastic energy stored during the transformation should be decreasd.

Simulation of recoverable strain variation during isothermal holding of the Ni51Ti49 alloy under various regimes

1. Modified Likhachev-Volkov model may be successfully used for the simulation of the strain variation during cooling and isothermal holding under stress. 2. To describe the strain variation on holding after active deformation, elastic energy stored during the transformation should be decreasd.
N.N. Resnina, A.M. Ivanov, F.S. Belyaev, A.E. Volkov, S.P. Belyaev
PDF PDF  Article
Year: 2023 Volume: 13     Issue: 1 Pages: 33-38

Gravimetric density as the function of exposure time at two temperatures and pressure. The inset shows the initial structure of a crumpled graphene flake (gray atoms) in a hydrogen atmosphere (blue atoms).

Effect of external pressure on the hydrogen storage capacity of a graphene flake: molecular dynamics

Gravimetric density as the function of exposure time at two temperatures and pressure. The inset shows the initial structure of a crumpled graphene flake (gray atoms) in a hydrogen atmosphere (blue atoms).
N.G. Apkadirova, K.A. Krylova, J.A. Baimova
PDF PDF  Article
Year: 2022 Volume: 12     Issue: 4s Pages: 445-450

Modeling of the structure and electronic properties was carried out from the first principles for the polymorphic varieties of graphene with adsorbed hydroxyl groups (hydroxygraphene), where basic graphene layer structure consisted exclusively of 4-8 paired topological defects.

Modeling the structure and electronic properties of new polymorphic L4-8 hydroxygraphene varieties

Modeling of the structure and electronic properties was carried out from the first principles for the polymorphic varieties of graphene with adsorbed hydroxyl groups (hydroxygraphene), where basic graphene layer structure consisted exclusively of 4-8 paired topological defects.
M.E. Belenkov, V.A. Greshnyakov, V.M. Chernov
PDF PDF  Article
Year: 2022 Volume: 12     Issue: 4s Pages: 404-408

The synthesized material mainly consists of amorphous carbon with graphite crystallites, the maximum amount of which is formed during an arc discharge in nitrogen.

Experimental and theoretical study of the conditions for the formation of carbon nanostructures in an arc discharge in helium, argon and nitrogen

The synthesized material mainly consists of amorphous carbon with graphite crystallites, the maximum amount of which is formed during an arc discharge in nitrogen.
S.Z. Sakhapov, V.A. Andryushchenko, E.V. Boyko, M.S. Skirda, D.V. Smovzh
PDF PDF  Article
Year: 2022 Volume: 12     Issue: 4 Pages: 321-326




The interaction of a lattice edge dislocation with a 〈110〉 tilt boundary in nickel was studied by the molecular dynamics method in the case when the dislocation glide plane is parallel to the grain tilt axis

Interaction of an edge dislocation with a 〈110〉 tilt boundary in nickel: molecular dynamics simulation

The interaction of a lattice edge dislocation with a 〈110〉 tilt boundary in nickel was studied by the molecular dynamics method in the case when the dislocation glide plane is parallel to the grain tilt axis
G.M. Poletaev, Y.V. Bebikhov, A.S. Semenov, R.Y. Rakitin
PDF PDF  Article
Year: 2022 Volume: 12     Issue: 4 Pages: 303-308


Unlike of our previous report the method suggested takes into account consideration the initial stage of superplastic forming, when the pressure of the inert gas changes from the initial zero level to a pre-given constant value.  It is shown that such kind refinement enables one to improve considerably the accuracy of calculating the value of the strain rate sensitivity index, m, and, as a result, to provide more accurate finite element description of the superplastic forming processes.

Improving the accuracy of finite element modeling of superplastic forming processes

Unlike of our previous report the method suggested takes into account consideration the initial stage of superplastic forming, when the pressure of the inert gas changes from the initial zero level to a pre-given constant value. It is shown that such kind refinement enables one to improve considerably the accuracy of calculating the value of the strain rate sensitivity index, m, and, as a result, to provide more accurate finite element description of the superplastic forming processes.
O.P. Tulupova, C. Gumerova, V.R. Ganieva, A.A. Kruglov, F.U. Enikeev
PDF PDF  Article
Year: 2022 Volume: 12     Issue: 2 Pages: 142-147

Structures with all C atoms in DPS positions and one or all C atoms in DOS position are mechanically unstable, in other cases, the C atom remained on NOS or DPS position with increased energy

First-principles calculation of possible carbon positions over cementite lattice

Structures with all C atoms in DPS positions and one or all C atoms in DOS position are mechanically unstable, in other cases, the C atom remained on NOS or DPS position with increased energy
A.V. Verkhovykh, K.Y. Okishev, A.A. Mirzoev, N.S. Dyuryagina
PDF PDF  Article
Year: 2022 Volume: 12     Issue: 2 Pages: 131-136



This work is devoted to the search for such values of the interaction parameters and the intensity of external fields in a three-layer multiferroic film , at which nontrivial topological magnetic structures are stable in the ground state. To reduce the computational complexity of searching in the parametric space, we use the apparatus of artificial neural networks

Search for stable skyrmion lattices at the ground state in a multiferroic nanofilm using artificial neural networks

This work is devoted to the search for such values of the interaction parameters and the intensity of external fields in a three-layer multiferroic film , at which nontrivial topological magnetic structures are stable in the ground state. To reduce the computational complexity of searching in the parametric space, we use the apparatus of artificial neural networks
A.G. Nugumanov, I.F. Sharafullin
PDF PDF  Article
Year: 2022 Volume: 12     Issue: 2 Pages: 116-120

The influence of free volume and orientation of the crystallization front relative to the growing crystal on the front movement velocity in nickel was studied by the method of molecular dynamics

Molecular dynamics study of the influence of free volume and orientation of the crystallization front on its velocity in nickel

The influence of free volume and orientation of the crystallization front relative to the growing crystal on the front movement velocity in nickel was studied by the method of molecular dynamics
G.M. Poletaev, I.V. Karakulova, D.V. Novoselova, R.Y. Rakitin
PDF PDF  Article
Year: 2022 Volume: 12     Issue: 2 Pages: 111-115



Molecular dynamics simulation is utilized to analyze the role of applied compressive and shear strain on the mechanical performances of Al/Ti composite. Mixing of atoms near the interface between Al and Ti during deformation is analysed.

Molecular dynamics investigation of atomic mixing and mechanical properties of Al / Ti interface

Molecular dynamics simulation is utilized to analyze the role of applied compressive and shear strain on the mechanical performances of Al/Ti composite. Mixing of atoms near the interface between Al and Ti during deformation is analysed.
P.V. Polyakova, S.A. Shcherbinin, J.A. Baimova
PDF PDF  Article
Year: 2021 Volume: 11     Issue: 4s Pages: 561-565

Steady state isotropic optimal superplastic deformation in 175 materials systems of different classes studied can be represented by the equation 8 in the main text

On a unique constitutive equation for steady state isotropic optimal structural superplastic deformation in all classes of materials

Steady state isotropic optimal superplastic deformation in 175 materials systems of different classes studied can be represented by the equation 8 in the main text
K. R. Harisankar, S. Sripathi, K.A. Padmanabhan
PDF PDF  Article
Year: 2022 Volume: 12     Issue: 1 Pages: 5-14



A theoretical study of the structure and properties of a chiral SA3 diamond polymorph has been performed. The chiral SA3 phase can be obtained by polymerization of nanotubes (5,4). The unambiguous identification of this phase is possible using X-ray diffraction analysis, X-ray absorption and Raman spectroscopy.

Structure and properties of a chiral polymorph of diamond with a crystal lattice of the SA3 type

A theoretical study of the structure and properties of a chiral SA3 diamond polymorph has been performed. The chiral SA3 phase can be obtained by polymerization of nanotubes (5,4). The unambiguous identification of this phase is possible using X-ray diffraction analysis, X-ray absorption and Raman spectroscopy.
V.A. Greshnyakov, E.A. Belenkov
PDF PDF  Article
Year: 2021 Volume: 11     Issue: 4 Pages: 479-484



Quantum theory and analysis of chemical reactivity were applied to choose suitable adsorbents that ensure efficient solid-phase microextraction of dioxane and dioxalane from milk. It is shown that carbon nanostructures possess some advantages over primary and secondary amines.

Comparison of traditional and fullerene-based adsorbents for extraction of 1,4‑dioxane and 2‑methyl-1,3‑dioxolane from milk

Quantum theory and analysis of chemical reactivity were applied to choose suitable adsorbents that ensure efficient solid-phase microextraction of dioxane and dioxalane from milk. It is shown that carbon nanostructures possess some advantages over primary and secondary amines.
A.I. Kochaev, R. Razavi, S. Kaya, M. Mogaddam, N. Altunay, M. Nemati, K.P. Katin, K.S. Grishakov, A.I. Podlivaev, M.M. Maslov
PDF PDF  Article
Year: 2021 Volume: 11     Issue: 4 Pages: 442-446



A defective nanotube containing 5 and 8 -membered rings shows the highest adsorption capacity of 1.82 %wt/wt which is higher than the pristine nanotube and the adsorption capacity increases with %defect.

Room temperature hydrogen storage in defective single-walled carbon nanotubes: a molecular dynamics study

A defective nanotube containing 5 and 8 -membered rings shows the highest adsorption capacity of 1.82 %wt/wt which is higher than the pristine nanotube and the adsorption capacity increases with %defect.
M. Garg, S. Ghosh, V. Padmanabhan
PDF PDF  Article
Year: 2021 Volume: 11     Issue: 3 Pages: 321-326

Modification of a microstructural model allows describing the strain variation on isothermal holding and predicting conditions (temperature and stress), at which the maximum of isothermal strain is attained.

Simulation of isothermal reversible strain in the Ti40.7Hf9.5Ni44.8Cu5 alloy using a microstructural model

Modification of a microstructural model allows describing the strain variation on isothermal holding and predicting conditions (temperature and stress), at which the maximum of isothermal strain is attained.
E.S. Demidova, F.S. Belyaev, S.P. Belyaev, N.N. Resnina, A.E. Volkov
PDF PDF  Article
Year: 2021 Volume: 11     Issue: 3 Pages: 327-331

Computer modeling of the pressure welding process of cylindrical workpieces from heterophase nickel-based superalloys through an interlayer was carried out.Two combinations of materials to be welded were considered: I – cylinders of the same wrought EP975 nickel-based superalloys in the initial coarse-grained state were welded through an interlayer of EP975 with a fine-grained microstructure; II – cylinders of different kinds nickel-based alloys, including wrought alloy EP975 in a coarse-grained state and intermetallic alloy VKNA-25 with a single-crystal structure, were welded through an interlayer of EP975 alloy with a fine-grained microstructure of the microduplex type.
The distribution of equivalent, axial, radial, circumferential and shear components of stress and strain in the samples have been investigated. Analysis of the simulation results allows us to conclude that, in comparison to welding of the same name materials, when welding of different kinds materials, the radial, axial and circumferential stresses values increase. The maximum values area of shear stresses in the region of contact between the cylinders and the interlayer also increases. This factors combination allows us to conclude about more favorable pressure welding conditions for welding of different kinds alloys in comparison with the same name materials.

Computer simulation of pressure welding of heat resistant heterophase nickel-based superalloys specimens through an interlayer

Computer modeling of the pressure welding process of cylindrical workpieces from heterophase nickel-based superalloys through an interlayer was carried out.Two combinations of materials to be welded were considered: I – cylinders of the same wrought EP975 nickel-based superalloys in the initial coarse-grained state were welded through an interlayer of EP975 with a fine-grained microstructure; II – cylinders of different kinds nickel-based alloys, including wrought alloy EP975 in a coarse-grained state and intermetallic alloy VKNA-25 with a single-crystal structure, were welded through an interlayer of EP975 alloy with a fine-grained microstructure of the microduplex type. The distribution of equivalent, axial, radial, circumferential and shear components of stress and strain in the samples have been investigated. Analysis of the simulation results allows us to conclude that, in comparison to welding of the same name materials, when welding of different kinds materials, the radial, axial and circumferential stresses values increase. The maximum values area of shear stresses in the region of contact between the cylinders and the interlayer also increases. This factors combination allows us to conclude about more favorable pressure welding conditions for welding of different kinds alloys in comparison with the same name materials.
A.K. Akhunova, V.A. Valitov, E.V. Galieva
PDF PDF  Article
Year: 2021 Volume: 11     Issue: 3 Pages: 254-260

The dependence of the melting temperature of Ti and TiAl nanoparticles on their diameter in vacuum and in Al matrix is studied by the method of molecular dynamics

Melting temperature of Ti and TiAl nanoparticles in vacuum and in Al matrix depending on their diameter: molecular dynamics study

The dependence of the melting temperature of Ti and TiAl nanoparticles on their diameter in vacuum and in Al matrix is studied by the method of molecular dynamics
G.M. Poletaev, A.A. Sitnikov, V.Y. Filimonov
PDF PDF  Article
Year: 2021 Volume: 11     Issue: 2 Pages: 204-208

The resulting model of the hysteresis loop provides a sufficiently high-quality approximation of the values of magnetic induction with an error not exceeding the measurement error, and its application doesn't require complex calculations or the development of a special computer program.

Model of the hysteresis loop of soft-magnetic amorphous alloys with the usage of a modified linear fractional function

The resulting model of the hysteresis loop provides a sufficiently high-quality approximation of the values of magnetic induction with an error not exceeding the measurement error, and its application doesn't require complex calculations or the development of a special computer program.
V.Y. Vvedenskiy, E.N. Tokmakova
PDF PDF  Article
Year: 2021 Volume: 11     Issue: 2 Pages: 158-163


In this work, models of a monolayer of pyrolyzed polyacrylonitrile containing pairs of metal atoms have been created. A complete optimization of the cluster geometry was carried out using the DFT method.

Computer simulation of a composite based on a monolayer of pyrolyzed polyacrylonitrile containing paired metal atoms Cu, Co, Ni, Fe

In this work, models of a monolayer of pyrolyzed polyacrylonitrile containing pairs of metal atoms have been created. A complete optimization of the cluster geometry was carried out using the DFT method.
I.V. Zaporotskova, D.P. Radchenko, L.V. Kozhitov, S.V. Boroznin, N.P. Boroznina
PDF PDF  Article
Year: 2021 Volume: 11     Issue: 2 Pages: 146-151

Spatially localized breather excitations are investigated for the model of a discrete Heisenberg spin chain, which includes an antisymmetric exchange interaction and single-ion anisotropy of the easy-plane type. Taking into account the antisymmetric exchange leads to the excitation of only antisymmetric magnetic discrete breathers.

Numerical simulation of magnetic discrete breathers in a Heisenberg spin chain with antisymmetric exchange

Spatially localized breather excitations are investigated for the model of a discrete Heisenberg spin chain, which includes an antisymmetric exchange interaction and single-ion anisotropy of the easy-plane type. Taking into account the antisymmetric exchange leads to the excitation of only antisymmetric magnetic discrete breathers.
I.G. Bostrem, V.E. Sinitsyn, A.S. Ovchinnikov, M.I. Fakhretdinov, E.G. Ekomasov
PDF PDF  Article
Year: 2021 Volume: 11     Issue: 1 Pages: 109-114

1 2 3 4 5  ...