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

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.

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

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.

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.

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

Results of calculation of diffusion characteristics of grain boundaries in vanadium.

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

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.

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.

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.

Thin film with antidote lattice.

The difference between the mechanisms of crystallization of nanoparticles upon cooling from the melt and upon heating from low temperatures during devitrification is studied

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.

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.

New high energy density material azidofullerene C60N60

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

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.

Lattice structure for [Ph]5-7v1 disclinated phosphorene and its band structure diagram with first Brillouin zone

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.

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).

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.

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

Dependence of the critical currents on the thickness of the non-magnetic layer in a spin-transfer nanoscillator.

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.

Bisphenol A derivatives on the surface of carbon materials.

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

The figure shows a model used in a model experiment to study the interaction of modified boron-containing nanotubes with a carbon dioxide molecule

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.

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

The Al-C interaction in graphene-coated aluminum nanoparticle and Al@C60 metallofullerene is studied with DFT approach.

Array of cubic nanoparticles.

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

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

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

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.

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.

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

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

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

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.

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

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

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.

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

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

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.

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.

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.

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

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.