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

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.

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.

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

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.

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.

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

Schematic representation of boron nitride composed of nitrogen (red) and boron (blue) atoms.

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.

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.

Schematic of the magnetic pulse installation for tensile testing.

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.

Zero misorientation interfaces (ZMIs) in graphene and their disclination schemes. Minimum disclination strength is ω = π/3.

Structure formation of diamond-like bilayers.

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.

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.

The features and migration mechanism of tilt boundaries with the misorientation axis <110> in an fcc crystal using nickel as an example are studied by the method of molecular dynamics

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)