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


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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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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Year: 2021 Volume: 11     Issue: 1 Pages: 109-114



The dependences of the critical value of the disclinations dipole strength on the mesodefect length obtained at various values of the strength of the planar mesodefect are shown. The regions of parameters for which stable cracks can exist for each of the given values of the strength of the planar mesodefect lie above the corresponding curves.

Analysis of the conditions for the existence of stable microcracks in an elastic stress field from a rotational-shear mesodefect

The dependences of the critical value of the disclinations dipole strength on the mesodefect length obtained at various values of the strength of the planar mesodefect are shown. The regions of parameters for which stable cracks can exist for each of the given values of the strength of the planar mesodefect lie above the corresponding curves.
S.V. Kirikov, V.N. Perevezentsev
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Year: 2021 Volume: 11     Issue: 1 Pages: 50-54

Based on the obtained experimental data a physically motivated model is formulated for the ferritic transformation with allowance for the effects of deformation and concurrent recovery of austenite. The model is first to evaluate variation of nucleation barriers owing to the hydrostatic component of internal stresses at austenite grain boundaries.

Investigation and modeling of the effect of pre-deformation of austenite on the kinetics of ferritic transformation

Based on the obtained experimental data a physically motivated model is formulated for the ferritic transformation with allowance for the effects of deformation and concurrent recovery of austenite. The model is first to evaluate variation of nucleation barriers owing to the hydrostatic component of internal stresses at austenite grain boundaries.
A.A. Vasilyev, D.F. Sokolov, S.F. Sokolov
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Year: 2021 Volume: 11     Issue: 1 Pages: 90-94


Illustration of the temperature dependence of the activation threshold for desorption at low levels of surface filling with deposited atoms: the presence of two curves indicates a rearrangement of the surface structure.

Kinetics of formation and structural rebuilding crystalline films

Illustration of the temperature dependence of the activation threshold for desorption at low levels of surface filling with deposited atoms: the presence of two curves indicates a rearrangement of the surface structure.
I.G. Popova, A.V. Blagin, L.V. Blagina, V.I. Lebedev
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Year: 2021 Volume: 11     Issue: 1 Pages: 5-10



The transition from a direct to an inverse Hall-Petch dependence for nanocrystalline ceramics is related to an increase in the number density of triple junctions and dislocation emission from these junctions.

The role of grain boundaries and their triple junctions in strengthening and softening of nanocrystalline ceramics

The transition from a direct to an inverse Hall-Petch dependence for nanocrystalline ceramics is related to an increase in the number density of triple junctions and dislocation emission from these junctions.
A.G. Sheinerman, M.Y. Gutkin
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Year: 2020 Volume: 10     Issue: 4s Pages: 547-550

Despite different atomic structures and degrees of symmetry of bcc and hcp crystals, the topological aspects of the processes of  growth and shrinkage of {112}bcc and {10-12}hcp deformation twins are equivalent.

On the common topological conditions for shear-coupled twin boundary migration in bcc and hcp metals

Despite different atomic structures and degrees of symmetry of bcc and hcp crystals, the topological aspects of the processes of growth and shrinkage of {112}bcc and {10-12}hcp deformation twins are equivalent.
A. Serra, N. Kvashin, N. Anento
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Year: 2020 Volume: 10     Issue: 4s Pages: 537-542


Energy spectrum of the main elements in the material:
a) electrodes (technical copper); b) particles of sediment powder containing zinc (particle 2 in Table 1)

The concept of quasineutrons and the synthesis of zinc from the extraction of a part of the material of copper electrodes during electric current discharges in an aqueous solution of NaCl

Energy spectrum of the main elements in the material: a) electrodes (technical copper); b) particles of sediment powder containing zinc (particle 2 in Table 1)
M.P. Kashchenko, V.F. Balakirev, N.M. Kashchenko, M.B. Smirnov , Y.L. Chepelev, V.V. Ilyushin, N.V. Nikolaeva, V.G. Pushin
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Year: 2020 Volume: 10     Issue: 4 Pages: 486-490

The functional and mechanical properties of porous shape memory alloys are determined by the phase transformations and the features of the pore structure. The modeling results aimed at clarifying the influence of these factors on the behavior of porous NiTi.

To the relation between the orientation of the pore channels and the mechanical properties of porous NiTi shape memory alloy

The functional and mechanical properties of porous shape memory alloys are determined by the phase transformations and the features of the pore structure. The modeling results aimed at clarifying the influence of these factors on the behavior of porous NiTi.
E.N. Iaparova, A.E. Volkov, M.E. Evard
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Year: 2020 Volume: 10     Issue: 4 Pages: 501-505

The group-theoretical classification of atomic vibrations in molecular and crystal structures is discussed. Wigner’s classification, which is valid for small-amplitude  oscillations, is generalized to the case of oscillations with  arbitrary amplitudes. An elementary introduction to the theory of bushes of nonlinear  normal modes is given.

Introduction to the theory of bushes of nonlinear normal modes for studying large-amplitude atomic vibrations in systems with discrete symmetry

The group-theoretical classification of atomic vibrations in molecular and crystal structures is discussed. Wigner’s classification, which is valid for small-amplitude oscillations, is generalized to the case of oscillations with arbitrary amplitudes. An elementary introduction to the theory of bushes of nonlinear normal modes is given.
G.M. Chechin, D.S. Ryabov
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Year: 2020 Volume: 10     Issue: 4 Pages: 523-534

The conditions for the appearance of a circular current during the ordered motion of the C60 fullerene on graphene with a defect in the form of local hydrogenation of the atomic network are found. The defect should form a bowl-shaped well in the energy surface of interaction of C60 with graphene, along the edges of which the fullerene will make a circular motion.

The effect of the occurrence of a magnetic field of a current loop in hybrid graphene / C60 carbon systems

The conditions for the appearance of a circular current during the ordered motion of the C60 fullerene on graphene with a defect in the form of local hydrogenation of the atomic network are found. The defect should form a bowl-shaped well in the energy surface of interaction of C60 with graphene, along the edges of which the fullerene will make a circular motion.
O.E. Glukhova, V.V. Mitrofanov, M.M. Slepchenkov
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Year: 2020 Volume: 10     Issue: 4 Pages: 491-495

Pressure-strain curves for Ni-graphene systems under hydrostatic tension at 0 K and corresponding snapshots of composite at different strain. Ni atoms are shown by blue and C atoms are shown by red.

Simulation of metal-graphene composites by molecular dynamics: a review

Pressure-strain curves for Ni-graphene systems under hydrostatic tension at 0 K and corresponding snapshots of composite at different strain. Ni atoms are shown by blue and C atoms are shown by red.
L.R. Safina, J.A. Baimova, K.A. Krylova, R.T. Murzaev, R.R. Mulyukov
PDF PDF  Review
Year: 2020 Volume: 10     Issue: 3 Pages: 351-360



A stress-strain state computer simulation of samples imitating bimetallic «disk-shaft» type parts for a gas turbine engine from dissimilar heat-resistant nickel-based superalloys during pressure welding with a shear was carried out. Two shaft motion schemes were considered: the shaft into the disk introduction, and the combination of the introduction and rotation of the shaft. It has been established that to obtain solid phase joint between the shaft and the disk, it is preferred to use pressure welding when the introduction and rotation of the shaft.

Computer simulation of pressure welding with a shear of samples from dissimilar nickel-based superalloys

A stress-strain state computer simulation of samples imitating bimetallic «disk-shaft» type parts for a gas turbine engine from dissimilar heat-resistant nickel-based superalloys during pressure welding with a shear was carried out. Two shaft motion schemes were considered: the shaft into the disk introduction, and the combination of the introduction and rotation of the shaft. It has been established that to obtain solid phase joint between the shaft and the disk, it is preferred to use pressure welding when the introduction and rotation of the shaft.
A.K. Akhunova, V.A. Valitov, E.V. Galieva
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Year: 2020 Volume: 10     Issue: 3 Pages: 328-333



Relative intensities of UV-Vis spectra of silicon biprismanes strongly depend on doping. In particular, doping with methyl radicals and fluorine atoms provides prevalent adsorption intensities of octagonal and hexagonal biprismanes, respectively.

The effect of doping on the electronic structure and optical properties of silicon biprismanes: DFT and TD-DFT studies

Relative intensities of UV-Vis spectra of silicon biprismanes strongly depend on doping. In particular, doping with methyl radicals and fluorine atoms provides prevalent adsorption intensities of octagonal and hexagonal biprismanes, respectively.
M. Salem, M.A. Gimaldinova, A.I. Kochaev, M.M. Maslov
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Year: 2020 Volume: 10     Issue: 3 Pages: 294-298

The formation of free volume in grain boundaries and triple junctions during crystallization using nickel as an example is studied by the molecular dynamics method

Modeling the formation of free volume at grain boundaries and triple junctions during nickel crystallization

The formation of free volume in grain boundaries and triple junctions during crystallization using nickel as an example is studied by the molecular dynamics method
G.M. Poletaev, D.V. Novoselova, R.Y. Rakitin, A.S. Semenov
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Year: 2020 Volume: 10     Issue: 3 Pages: 299-302
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