Раздел "Теория и компьютерное моделирование в материаловедении и в физике конденсированного состояния"

The graphene/Cu composite coating increases the ultimate tensile strength of the copper surface by 2 times, and the hardness of this surface by 6%.

Tensile strength and nanohardness of Cu with graphene / Cu composite coating: atomistic simulation

The graphene/Cu composite coating increases the ultimate tensile strength of the copper surface by 2 times, and the hardness of this surface by 6%.
E.A. Rozhnova, L.R. Safina, K.A. Krylova
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The thermal conductivity properties of the graphene-nanotube film/Al2O3 interface are investigated using the molecular dynamics method. Both films and nanoparticles of Al2O3 are considered.

Thermal conductivity properties of the graphene-carbon nanotube hybrid / Al2O3 interface

The thermal conductivity properties of the graphene-nanotube film/Al2O3 interface are investigated using the molecular dynamics method. Both films and nanoparticles of Al2O3 are considered.
M.M. Slepchenkov, O.E. Glukhova, A.A. Petrunin
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Calculation of the elastic field characteristics at  Z = 3000, R = 200, describing the formation of a layer parallel to the habit plane.

Dynamic growth mechanism of martensite crystal faces with {110} habits

Calculation of the elastic field characteristics at Z = 3000, R = 200, describing the formation of a layer parallel to the habit plane.
Н.М. Кащенко, М.П. Кащенко, В.Г. Чащина
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Using the molecular dynamics method, a study was conducted on the influence of the mean grain size and excess energy on the melting temperature of nanocrystalline aluminum.

Influence of mean grain size and excess energy on the melting temperature of nanocrystalline aluminum

Using the molecular dynamics method, a study was conducted on the influence of the mean grain size and excess energy on the melting temperature of nanocrystalline aluminum.
G.M. Poletaev, A.A. Sitnikov, Y.V. Bebikhov, A.S. Semenov
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Density profile of the simulation box along the x-axis, illustrating the shift of the solid-liquid interface toward the solid region at temperatures above the melting point. The top image shows the original simulation box of the V-5Cr-5Ti alloy, while the bottom image displays the same simulation box with structure types identified using Common Neighbor Analysis.

Thermo-mechanical properties of random ternary alloy V-5Cr-5Ti

Density profile of the simulation box along the x-axis, illustrating the shift of the solid-liquid interface toward the solid region at temperatures above the melting point. The top image shows the original simulation box of the V-5Cr-5Ti alloy, while the bottom image displays the same simulation box with structure types identified using Common Neighbor Analysis.
H.S. M. Phuong, N.T. H. Trung, M.D. Starostenkov
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The ultrasonic vibration of substrate with deposited layers was simulated. The dependencies of the beam deflection on the length and height of the wall
were studied

The simulation of the variation in the ultrasonic wave characteristics during the steel sample building by wire arc additive manufacturing

The ultrasonic vibration of substrate with deposited layers was simulated. The dependencies of the beam deflection on the length and height of the wall were studied
A.M. Ivanov, S.P. Belyaev, V.V. Rubanik, N.N. Resnina, V.V. Rubanik jr., R.M. Bikbaev, I.V. Ponikarova, A.V. Sibirev
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Change in sp2-hybridization to sp3 results in an increase of Young's modulus and a decrease of Poisson's ratio for bornitrane. The substitution of carbon atoms by B and N atoms in the lattice of graphyne and graphene, leads to a decrease in Young's modulus.

Elastic constants of two-dimensional BN nanostructures

Change in sp2-hybridization to sp3 results in an increase of Young's modulus and a decrease of Poisson's ratio for bornitrane. The substitution of carbon atoms by B and N atoms in the lattice of graphyne and graphene, leads to a decrease in Young's modulus.
P.V. Polyakova
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An abrupt increase in the crack size when the disclination strength exceed a critical value

Features of crack propagation in the elastic field of wedge disclination combined with edge superdislocation

An abrupt increase in the crack size when the disclination strength exceed a critical value
S.V. Kirikov, V.N. Perevezentsev, A.S. Pupynin
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Simulation of a uniaxial tension-compression test of a composite with Maxwellian constituents gives average stresses in the matrix, inclusions and  the whole composite.

Rate equations for locally adjusted homogenization of viscoelastic composites

Simulation of a uniaxial tension-compression test of a composite with Maxwellian constituents gives average stresses in the matrix, inclusions and the whole composite.
V.G. Zborovskii
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Using the molecular dynamics method, a study was conducted on the influence of structural defects, carbon and hydrogen impurities, as well as the presence of a shell of another metal, on the melting temperature of metallic nanoparticles.

Molecular dynamics study of the effect of structural defects, impurities, and the presence of a shell on the melting temperature of metallic nanoparticles

Using the molecular dynamics method, a study was conducted on the influence of structural defects, carbon and hydrogen impurities, as well as the presence of a shell of another metal, on the melting temperature of metallic nanoparticles.
G.M. Poletaev, A.V. Sannikov, Y.Y. Gafner, S.L. Gafner
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Model of elastic ferromagnetic film with free boundaries. Interaction parameters depend on variable distances between sites.

Switching of skyrmion states by uniaxial deformations and stability of skyrmions in elastic ferromagnetic film

Model of elastic ferromagnetic film with free boundaries. Interaction parameters depend on variable distances between sites.
A.G. Nugumanov, I.F. Sharafullin
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The influence of a silver shell on the processes of melting and crystallization of copper nanoparticles was studied using the molecular dynamics method

Effect of silver shell on melting and crystallization of copper nanoparticles: molecular dynamics simulation

The influence of a silver shell on the processes of melting and crystallization of copper nanoparticles was studied using the molecular dynamics method
G.M. Poletaev, Y.Y. Gafner, S.L. Gafner, I.V. Zorya
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The present work aims to provide the differences in elasticity of pentagonal wires and rods within the framework of distributed and single disclination models, employing both the analytical technique and the finite element method.

Elasticity of pentagonal wires: single disclination model versus distributed disclination model

The present work aims to provide the differences in elasticity of pentagonal wires and rods within the framework of distributed and single disclination models, employing both the analytical technique and the finite element method.
R.E. Shevchuk, S.A. Krasnitckii, A.E. Romanov, A.M. Smirnov
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The influence of COOH and C=O groups on the I-V characteristics of graphene nanomesh. Depending on the type of group, one can either strengthen or weaken the effect of negative differential resistance on the I-V characteristic.

Current flow patterns in graphene nanomesh films functionalized with carbonyl and carboxyl groups

The influence of COOH and C=O groups on the I-V characteristics of graphene nanomesh. Depending on the type of group, one can either strengthen or weaken the effect of negative differential resistance on the I-V characteristic.
P.V. Barkov, M.M. Slepchenkov, O.E. Glukhova
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The graphical abstract shows Young's modulus and strength of Ni with monolayer and multilayer graphene, as well as snapshots of the structures under uniaxial tension.

Graphene-coated Ni: mechanical properties

The graphical abstract shows Young's modulus and strength of Ni with monolayer and multilayer graphene, as well as snapshots of the structures under uniaxial tension.
L.R. Safina, K.A. Krylova, R.T. Murzaev
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Chemically controlled size distribution of point defect clusters generated by single displacement cascades determines amount and sizes of radiation defects under prolonged irradiation of materials

Chemically controlled radiation resistance of single-phase fcc Ni-Fe-Cr concentrated solid solutions

Chemically controlled size distribution of point defect clusters generated by single displacement cascades determines amount and sizes of radiation defects under prolonged irradiation of materials
A.V. Korchuganov, O.A. Berezikov
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The effect of laser thermal action on metal grains in 316L alloy obtained by supersonic laser deposition have been investigated. The treat by laser provide growth metal grains by diffusion. The results of experimental studies correlate with the results of process modeling.

Phase-field modeling of changes in the grain structure of 316L steel obtained by cold spraying followed by laser treatment

The effect of laser thermal action on metal grains in 316L alloy obtained by supersonic laser deposition have been investigated. The treat by laser provide growth metal grains by diffusion. The results of experimental studies correlate with the results of process modeling.
M.S. Orlova, A.I. Gorunov
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The initial structure used for atomistic simulations of USW of copper. Surface layers with constraints are shown in blue color, thermostats in yellow, and layers with free atoms in turquoise blue.

Simulation of ultrasonic welding of copper: effect of the amplitude of vibrations

The initial structure used for atomistic simulations of USW of copper. Surface layers with constraints are shown in blue color, thermostats in yellow, and layers with free atoms in turquoise blue.
R.T. Murzaev, M.A. Idrisova, A.A. Nazarov
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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
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Results of calculation of diffusion characteristics of grain boundaries in vanadium.

Molecular dynamics simulation of diffusion along general high-angle grain boundaries in copper and vanadium

Results of calculation of diffusion characteristics of grain boundaries in vanadium.
A.V. Vyazmin, A.G. Lipnitskii, V.N. Maksimenko, D.O. Poletaev, A.I. Kartamyshev
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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
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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
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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
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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
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The difference between the mechanisms of crystallization of nanoparticles upon cooling from the melt and upon heating from low temperatures during devitrification is studied

Molecular dynamics study of melting, crystallization and devitrification of nickel nanoparticles

The difference between the mechanisms of crystallization of nanoparticles upon cooling from the melt and upon heating from low temperatures during devitrification is studied
G.M. Poletaev, Y.Y. Gafner, S.L. Gafner
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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
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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
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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
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Lattice structure for [Ph]5-7v1 disclinated phosphorene and its band structure diagram with first Brillouin zone

Modelling of disclinated phosphorene crystals

Lattice structure for [Ph]5-7v1 disclinated phosphorene and its band structure diagram with first Brillouin zone
M.A. Rozhkov, N.D. Abramenko, A.M. Smirnov, A.L. Kolesnikova, A.E. Romanov
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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
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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
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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
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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
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Dependence of the critical currents on the thickness of the non-magnetic layer in a spin-transfer nanoscillator.

Influence of the thickness of a nonmagnetic layer on the coupled dynamics of magnetic vortices in a spin-transfer nanooscillator

Dependence of the critical currents on the thickness of the non-magnetic layer in a spin-transfer nanoscillator.
V.V. Mukhamadeeva, S.V. Stepanov, K.A. Zvezdin, E.G. Ekomasov
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Investigation by simulation methods of the development of defects in a polycrystal of aluminum bronze and their stability when interacting with a melt drop during surfacing.

Simulation of deformation and growth during surfacing of aluminum bronze nanograins

Investigation by simulation methods of the development of defects in a polycrystal of aluminum bronze and their stability when interacting with a melt drop during surfacing.
A.Y. Nikonov, D.V. Lychagin, A.A. Bibko, O.S. Novitskaya
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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
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The figure shows a model used in a model experiment to study the interaction of modified boron-containing nanotubes with a carbon dioxide molecule

Sensory properties of carbon nanotubes containing impurity boron atoms

The figure shows a model used in a model experiment to study the interaction of modified boron-containing nanotubes with a carbon dioxide molecule
S.V. Boroznin, I.V. Zaporotskova
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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
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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
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The Al-C interaction in graphene-coated aluminum nanoparticle and Al@C60 metallofullerene is studied with DFT approach.

Graphene nanoflakes and fullerenes doped with aluminum: features of Al-C interaction and adsorption characteristics of carbon shell

The Al-C interaction in graphene-coated aluminum nanoparticle and Al@C60 metallofullerene is studied with DFT approach.
K.P. Katin, S. Kaya, M.M. Maslov
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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
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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
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Adsorption of lithium on a carbon nanotube with a vacancy defect.

Методом молекулярной динамики было обнаружено, что процессы осаждения гидрированных и дегидрированных атомов углерода на бездефектном графене зависят от степени гидрирования атомов углерода.

Влияние гидрирования атома углерода на его осаждение на графен

Методом молекулярной динамики было обнаружено, что процессы осаждения гидрированных и дегидрированных атомов углерода на бездефектном графене зависят от степени гидрирования атомов углерода.
Х.И. Жабборов, А.Н. Улукмурадов, И.Д. Ядгаров, Н.И. Иброхимов
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