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

#### 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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*Article*#### 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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*Article*#### 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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*Article*#### 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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*Article*#### 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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*Article*#### 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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*Article*#### Effect of disorder on phase transitions in antidote lattice thin films: computer simulations

Thin film with antidote lattice.

S.V. Belim, S.S. Simakova, I.V. Tikhomirov

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*Article*#### 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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*Article*#### 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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*Article*#### 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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*Article*#### Azidofullerene C60N60: study in density functional theory

New high energy density material azidofullerene C60N60

K.S. Grishakov, N.N. Degtyarenko

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*Article*#### Discrete template to quantify goodness of fit between pole figures

Trial points uniformly distributed over the upper hemisphere are stereographically projected on the plane of pole figures.

A.A. Zisman

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*Article*#### 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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*Review*#### 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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*Article*#### 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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*Article*#### 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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*Article*#### 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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*Article*#### 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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*Article*#### 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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*Article*#### 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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*Article*#### The adsorption modeling of bisphenol A derivatives on the surface of carbon materials

Bisphenol A derivatives on the surface of carbon materials.

S.A. Sozykin, E.V. Bartashevich

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*Article*#### 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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*Article*#### 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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*Article*#### 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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*Article*#### 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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*Article*#### 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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*Article*#### Phase transitions in an ordered 2D array of cubic nanoparticles

Array of cubic nanoparticles.

S.V. Belim, O.V. Lyakh

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*Article*#### 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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*Article*#### 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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*Article*#### The structure and properties of a carbon nanotube (7, 7) with a vacancy defect

Adsorption of lithium on a carbon nanotube with a vacancy defect.

S.A. Sozykin, V.П. Beskachko

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*Article*#### Effect of hydrogenation of carbon atom on its deposition on graphene

It was found by molecular dynamics that the deposition of hydrogenated and dehydrogenated carbon atoms on defect-free graphene depends on the degree of hydrogenation of carbon atoms.

K.I. Jabborov, A.N. Ulukmuradov, I.D. Yadgarov, N.I. Ibrokhimov

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*Article*#### 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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*Article*#### 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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*Article*#### Modeling of the process of superplastic forming of hemispherical shells from blanks of different profiles

Distribution of the third main deformation the hemispherical shell from a conical blank

G.R. Murzina, V.R. Ganieva, A.A. Kruglov, F.U. Enikeev

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*Article*#### Modeling the crystallographic texture of of ferritic/martensitic steel during rolling: the level and anisotropy of strength properties

Values of Lankford coefficients for various thickness reduction at rolling UFG steel.

V.D. Sitdikov, G.F. Sitdikova, E.D. Khafizova, R.K. Islamgaliev

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*Article*#### 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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*Article*#### The role of a shear planar mesodefect in the nucleation of a crack at a grain junction due to athermal grain boundary sliding

Athermal grain boundary sliding due to the motion of virtual dislocations of planar shear mesodefect essentially facilitates microcracks nucleation.

V.N. Perevezentsev, S.V. Kirikov, J.V. Svirina

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*Article*#### Self-diffusion in melts of Ni-Al and Ti-Al systems: molecular dynamics study

Self-diffusion parameters for melts of Ni-Al and Ti-Al systems, depending on the concentration of the components, have found by the method of molecular dynamics

G.M. Poletaev, Y.V. Bebikhov, A.S. Semenov, M.D. Starostenkov

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*Article*#### 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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*Article*#### A new method for determining energetically favorable landing sites of carboxyl groups during the functionalization of graphene nanomesh

Method for determining energetically favorable landing sites of carboxyl groups during functionalization of graphene nanomesh by atomic charge distribution

O.E. Glukhova, P.V. Barkov

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*Article*#### Molecular dynamic analysis of energy transport in a Pt3Al crystal under the impact in the spectrum gap frequency

The process of formation of a solitary wave under external harmonic action at the frequencies of the forbidden zone of the crystal.

P.V. Zakharov, S.V. Dmitriev, E.A. Korznikova

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*Article*#### 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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*Article*#### 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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*Article*#### 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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*Article*#### 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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*Article*#### 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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*Article*#### Study the exchange bias field in ferromagnetic film on antiferromagnetic substrate

Displacement of the ferromagnetic film hysteresis loop when the system is heated.

S.V. Belim

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*Article*#### 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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*Article*#### 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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*Article*#### The thermal effect of deformation during the ECAP processing of the Cu-0.6Cr alloy

Investigation of deformation heating during ECAP using the Deform-3D complex for mathematical modeling.

D.A. Aksenov, R.N. Asfandiyarov, G.I. Raab, M.P. Baryshnikov

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