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

The critical value of the frequency as a function of driving amplitude A. The horizontal dashed line demonstrates the upper edge of the phonon spectrum. The green-shaded region below the curve corresponds to the frequency-amplitude range in which the supratransmission effect is observed. The solid lines connecting the data points are provided as visual guide.

Electronic band structures of graphene. Solid and dashed lines correspond to DFT and non-orthogonal tight-binding model calculations, respectively.

Comparison of MTP and DeePMD models for Fe-V alloys shows similar trends in the Cowley SRO parameter across vanadium concentrations, with both methods accurately capturing short-range order behavior. Structural snapshots illustrate atomic configurations at different V contents.

Using the MD/MC Metropolis scheme, the most probable fracture-surface structures (FS) formed on the cleavage plane were studied in simulations of the Al–Mg and Al–Ni alloys containing symmetric Σ5 boundaries with superstructures of segregations. The resulting FS structures were analyzed depending on the type of grain boundaries and the type of impurity atoms.

This image shows the types of stabilized magnetic structures on a disc-shaped film: magnetic skyrmion and magnetic skyrmionium

Combining first-principles calculations with experimental results, it is demonstrated that the middle layer of multi-layered aluminum sheets serves as an effective barrier, preventing the diffusion of Si into the core layer. This significantly enhances both the mechanical strength and corrosion resistance of the material.

The addition of the antidote lattice changes the hysteresis loop of the film.

Molecular dynamics simulations demonstrate that silicene experiences a smooth decline in mechanical properties accompanied by the formation of inhomogeneous wrinklons as defect size increases, while graphene undergoes a sharp drop in strength at a critical defect size and exhibits uniform ripples. These distinct deformation stages and wrinkle morphologies are directly linked to the atomic structures of silicene and graphene, influencing their mechanical responses under tension.

The compressive deformation of nickel nanoparticles with amorphous and nanocrystalline structures was investigated using molecular dynamics simulations.

Phase diagram in dimensions H-D of skyrmion and non-skyrmion phases

Extremely low resistance and open circuit voltage.

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%.

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.

Calculation of the elastic field characteristics at Z = 3000, R = 200, describing the formation of a layer parallel to the habit plane.

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.

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.

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

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.

An abrupt increase in the crack size when the disclination strength exceed a critical value

Simulation of a uniaxial tension-compression test of a composite with Maxwellian constituents gives average stresses in the matrix, inclusions and the whole composite.

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.

Strain energy of the diamane molecule and its BN analogue.

Model of elastic ferromagnetic film with free boundaries. Interaction parameters depend on variable distances between sites.

The influence of a silver shell on the processes of melting and crystallization of copper nanoparticles was studied using the molecular dynamics method

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.

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.

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.