V. A. Polukhin

Classification of functional d-metal/graphene interfaces according to a sorption mechanism and the resistance to thermoactivated disordering and melting. MD simulation

The thermally activated formation of a two-dimensional ring-cluster phase in the zone of contact of a transition metal (Ni, Pd, Cu) with graphene and its disordering and melting upon heating in the temperature range 850–3900 K are studied by molecular dynamics simulation with a correctly parameterized multiparticle potential. The diffusion mobilities in the interface plane and in the perpendicular direction are comprehensively analyzed with allowance for the character of interparticle interactions and a sorption mechanism, which are considered as the main factors that determine the thermal stability of the interface phase and the specific features of the order-disorder transition (which is an analog of melting in two-dimensional systems).

Comparative analysis of the thermosize effects of transition-metal clusters that are free or deposited onto graphene. Molecular dynamics simulation

Molecular dynamics is used to simulate a computer analog of the condensation and thermally activated relaxation of transition-metal (Ni, Pd, Cu) nanoclusters 561–2869 atoms in size followed by the fixation of their regular surfaces onto a graphene substrate during superposition. Specific two-dimensional configurations (ring clusters) are revealed in the transition metal/graphene contact zone as a result of thermally activated recoordination.

Spatial arrangement of the fragmented phases in nanostructured 3d metal alloys during a change in the melt composition and cooling conditions

A molecular dynamics model is used in combination with simplicial analysis methods in terms of the statistical geometry of Voronoi-Delanney polyhedra to study the relations between the physicochemical parameters, the morphology of boundaries and the heterogeneity of the internal structure of a nanosystem, the spatial arrangement of phase fragments at the stages of heating and melting, and melt cooling conditions when the chemical composition of an alloy changes.

Stability, atomic dynamics, and thermal destruction of the d metal/graphene interface structure

The results of molecular dynamics simulation performed using multiparticle potentials have been analyzed. The thermally activated processes of relaxation, diffusion, and formation of metal/graphene (M = Cu, Ru/G) interface structures have been considered, and their disordering and destruction have been analyzed as an analog to melting of a low-dimensional system upon heating.

Thermal stability of Ag, Al, Sn, Pb, and Hg films reinforced by 2D (C, Si) crystals and the formation of interfacial fluid states in them upon heating. MD experiment

Molecular dynamics simulation is used to study the thermal stability of the interfacial states of metallic Al, Ag, Sn, Pb, and Hg films (i.e., the structural elements of superconductor composites and conducting electrodes) reinforced by 2D graphene and silicene crystals upon heating up to disordering and to analyze the formation of nonautonomous fluid pseudophases in interfaces. The effect of perforation defects in reinforcing 2D–C and 2D–Si planes with passivated edge covalent bonds on the atomic dynamics is investigated. As compared to Al and Ag, the diffusion coefficients in Pd and Hg films increase monotonically with temperature during thermally activated disordering processes, the interatomic distances decrease, the sizes decrease, drops form, and their density profile grows along the normal. The coagulation of Pb and Hg drops is accompanied by a decrease in the contact angle, the reduction of the interface contact with graphene, and the enhancement of its corrugation (waviness).

Effect of Admixtures of Surface-Active Elements in Fe – C – Si Alloys Under Rapid Solidification of Melt on the Quality of Structural Articles

Computer and experimental studies of the effect of admixtures of Te and H2 surface-active elements (s.a.e.) on the kinetics of nucleation of crystallization centers and phase growth under accelerated crystallization of eutectic cast iron are performed. It is shown that under quenching cooling with decelerated diffusion processes the admixtures of s.a.e. in the melt play the role of initiators of diffusion redistribution of elements in formation and growth of new phase fragments affecting the structure and properties of the formed material.

Study of the effect of ultrafast heating on the structure and shape of the gas phase synthesized Cu nanoparticless

Molecular dynamics method using the tight-binding potential to carry out simulation of ultrafast heating of the synthesized particles from the gas phase to a temperature T = 600 K and T = 900 K, at which the particles were kept about 10 ns. As a result of the simulation revealed that the method of ultrafast heating the particles to high temperatures virtually eliminates the possibility of a clusters of defective education, but as a result of the heat treatment, the some of investigated particles can disconnect (burst) into smaller clusters.

Computer simulation of heating of nickel and mercury on graphene

The structural, kinetic, and adhesion properties of nickel and mercury films on two- and one-layer graphene are studied by molecular dynamics simulation upon heating to 3300 and 1100 K, respectively. Two-sided coating of graphene with nickel retards the flow of metal atoms over the surface at T > 1800 K. In the presence of mercury on graphene, Stone–Wales defects and the hydrated edges of the graphene sheet withstand an increase in the temperature up to 800 K. As the temperature increases, the Hg film coagulates into a drop.

Structure and thermal stability of noncrystalline silicon nanoparticles during heating and melting

The changes in the structure and kinetic properties of glassy and amorphous Si{300}, Si{400}, and Si{500} nanoparticles during heating from 300 to 1700 K are studied by molecular dynamics simulation. The nano-particle density increases with temperature and approaches the density of bulk solid silicon. As the temperature increases to 1400 K, a unimodal bond length distribution changes into a bimodal distribution, which is more pronounced for glassy nanoparticles. The average bond length in an amorphous nanoparticle is, as a rule, longer than in a glassy nanoparticle, and the average number of bonds per atom in it is smaller than in the glassy nanoparticle at almost all temperatures. The excess potential energy is negative in the central concentric layers of nanoparticles. In the vicinity of melting, liquid layers form in the near-surface region of nanoparticles. A kinetic criterion indicating the beginning of melting of nanoparticles is formulated.