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%.
E.A. Rozhnova, L.R. Safina, K.A. Krylova
Год: 2025
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Том: 15
Выпуск: 2
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Стр.: 112-119
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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.
M.M. Slepchenkov, O.E. Glukhova, A.A. Petrunin
Год: 2025
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Том: 15
Выпуск: 2
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Стр.: 127-133
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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.
Н.М. Кащенко, М.П. Кащенко, В.Г. Чащина
Год: 2025
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Том: 15
Выпуск: 2
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Стр.: 84-90
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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.
G.M. Poletaev, A.A. Sitnikov, Y.V. Bebikhov, A.S. Semenov
Год: 2025
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Том: 15
Выпуск: 2
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Стр.: 77-83
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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.
H.S. M. Phuong, N.T. H. Trung, M.D. Starostenkov
Год: 2025
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Том: 15
Выпуск: 1
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Стр.: 36-42
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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
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
Год: 2024
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Том: 14
Выпуск: 4
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Стр.: 399-405
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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.
P.V. Polyakova
Год: 2024
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Том: 14
Выпуск: 4
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Стр.: 379-385
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An abrupt increase in the crack size when the disclination strength exceed a critical value
S.V. Kirikov, V.N. Perevezentsev, A.S. Pupynin
Год: 2024
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Том: 14
Выпуск: 4
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Стр.: 394-398
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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.
V.G. Zborovskii
Год: 2024
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Том: 14
Выпуск: 4
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Стр.: 325-331
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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.
G.M. Poletaev, A.V. Sannikov, Y.Y. Gafner, S.L. Gafner
Год: 2024
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Том: 14
Выпуск: 4
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Стр.: 332-339
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Strain energy of the diamane molecule and its BN analogue.
Y.A. Bauetdinov, I.V. Berezniczcky
Год: 2024
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Том: 14
Выпуск: 4
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Стр.: 312-318
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Model of elastic ferromagnetic film with free boundaries. Interaction parameters depend on variable distances between sites.
A.G. Nugumanov, I.F. Sharafullin
Год: 2024
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Том: 14
Выпуск: 3
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Стр.: 257-261
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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
G.M. Poletaev, Y.Y. Gafner, S.L. Gafner, I.V. Zorya
Год: 2024
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Том: 14
Выпуск: 3
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Стр.: 250-256
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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.
R.E. Shevchuk, S.A. Krasnitckii, A.E. Romanov, A.M. Smirnov
Год: 2024
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Том: 14
Выпуск: 3
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Стр.: 175-182
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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.
P.V. Barkov, M.M. Slepchenkov, O.E. Glukhova
Год: 2024
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Том: 14
Выпуск: 3
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Стр.: 210-215
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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.
L.R. Safina, K.A. Krylova, R.T. Murzaev
Год: 2024
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Том: 14
Выпуск: 2
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Стр.: 99-105
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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
A.V. Korchuganov, O.A. Berezikov
Год: 2024
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Том: 14
Выпуск: 1
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Стр.: 72-78
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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.
M.S. Orlova, A.I. Gorunov
Год: 2024
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Том: 14
Выпуск: 1
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Стр.: 79-84
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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.
R.T. Murzaev, M.A. Idrisova, A.A. Nazarov
Год: 2024
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Том: 14
Выпуск: 1
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Стр.: 45-50
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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
A.M. Kazakov, P.V. Zakharov, G.F. Korznikova, Y.V. Bebikhov, E.A. Korznikova
Год: 2023
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Том: 13
Выпуск: 4s
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Стр.: 499-504
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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
Год: 2023
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Том: 13
Выпуск: 4s
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Стр.: 450-455
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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
G.M. Poletaev, Y.Y. Gafner, S.L. Gafner, A.V. Sannikov, I.V. Zorya
Год: 2023
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Том: 13
Выпуск: 4s
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Стр.: 420-425
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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.
V.A. Greshnyakov, V.V. Pavlik
Год: 2023
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Том: 13
Выпуск: 4
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Стр.: 323-328
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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.
A.G. Nugumanov, I.F. Sharafullin, M.K. Kharrasov
Год: 2023
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Том: 13
Выпуск: 4
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Стр.: 317-322
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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.
O.E. Glukhova, M.M. Slepchenkov
Год: 2023
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Том: 13
Выпуск: 4
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Стр.: 312-316
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Thin film with antidote lattice.
S.V. Belim, S.S. Simakova, I.V. Tikhomirov
Год: 2023
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Том: 13
Выпуск: 4
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Стр.: 304-307
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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
G.M. Poletaev, Y.Y. Gafner, S.L. Gafner
Год: 2023
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Том: 13
Выпуск: 4
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Стр.: 298-303
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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.
S.N. Buravova, E.V. Petrov, V.O. Kopytskiy
Год: 2023
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Том: 13
Выпуск: 3
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Стр.: 232-236
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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.
P.V. Polyakova, L.K. Galiakhmetova, R.T. Murzaev, D.S. Lisovenko, J.A. Baimova
Год: 2023
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Том: 13
Выпуск: 2
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Стр.: 171-176
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New high energy density material azidofullerene C60N60
K.S. Grishakov, N.N. Degtyarenko
Год: 2023
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Том: 13
Выпуск: 3
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Стр.: 237-242
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Trial points uniformly distributed over the upper hemisphere are stereographically projected on the plane of pole figures.
A.A. Zisman
Год: 2023
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Том: 13
Выпуск: 3
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Стр.: 214-218
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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.
T.N. Aliev, M.Y. Kolesnik
Год: 2023
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Том: 13
Выпуск: 2
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Стр.: 143-148
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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
Год: 2023
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Том: 13
Выпуск: 1
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Стр.: 45-49
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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.
N.N. Resnina, A.M. Ivanov, F.S. Belyaev, A.E. Volkov, S.P. Belyaev
Год: 2023
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Том: 13
Выпуск: 1
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Стр.: 33-38
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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).
N.G. Apkadirova, K.A. Krylova, J.A. Baimova
Год: 2022
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Том: 12
Выпуск: 4s
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Стр.: 445-450
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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.
M.E. Belenkov, V.A. Greshnyakov, V.M. Chernov
Год: 2022
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Том: 12
Выпуск: 4s
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Стр.: 404-408
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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.
S.Z. Sakhapov, V.A. Andryushchenko, E.V. Boyko, M.S. Skirda, D.V. Smovzh
Год: 2022
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Том: 12
Выпуск: 4
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Стр.: 321-326
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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
Год: 2022
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Том: 12
Выпуск: 4
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Стр.: 327-331
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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.
A.Y. Nikonov, D.V. Lychagin, A.A. Bibko, O.S. Novitskaya
Год: 2022
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Том: 12
Выпуск: 4
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Стр.: 354-359
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Bisphenol A derivatives on the surface of carbon materials.
S.A. Sozykin, E.V. Bartashevich
Год: 2022
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Том: 12
Выпуск: 4
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Стр.: 316-320
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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
G.M. Poletaev, Y.V. Bebikhov, A.S. Semenov, R.Y. Rakitin
Год: 2022
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Том: 12
Выпуск: 4
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Стр.: 303-308
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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
S.V. Boroznin, I.V. Zaporotskova
Год: 2022
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Том: 12
Выпуск: 3
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Стр.: 214-218
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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.
O.P. Tulupova, C. Gumerova, V.R. Ganieva, A.A. Kruglov, F.U. Enikeev
Год: 2022
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Том: 12
Выпуск: 2
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Стр.: 142-147
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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
A.V. Verkhovykh, K.Y. Okishev, A.A. Mirzoev, N.S. Dyuryagina
Год: 2022
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Том: 12
Выпуск: 2
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Стр.: 131-136
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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
Год: 2022
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Том: 12
Выпуск: 2
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Стр.: 148-152
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Array of cubic nanoparticles.
S.V. Belim, O.V. Lyakh
Год: 2022
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Том: 12
Выпуск: 2
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Стр.: 126-130
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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
A.G. Nugumanov, I.F. Sharafullin
Год: 2022
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Том: 12
Выпуск: 2
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Стр.: 116-120
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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
G.M. Poletaev, I.V. Karakulova, D.V. Novoselova, R.Y. Rakitin
Год: 2022
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Том: 12
Выпуск: 2
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Стр.: 111-115
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Adsorption of lithium on a carbon nanotube with a vacancy defect.
С.А. Созыкин, В.P. Бескачко
Год: 2022
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Том: 12
Выпуск: 1
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Стр.: 32-36
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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
Год: 2022
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Том: 12
Выпуск: 1
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Стр.: 27-31
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