Study of the evolution of the Cu/Nb interphase boundary by the molecular dynamics method

The evolution of atomic structure of the interphase boundary for composites from immiscible Cu/Nb elements is studied by the molecular dynamics method. It is established that the planar interphase boundary is stable at temperatures up to 1200 K. Atomic dissolution of elements is not revealed in the entire examined temperature interval, and the components are mixed on the interphase boundary of finite curvature in the form of clusters and nanolamellas; moreover, the amorphous state is not formed in the process of migration of the interphase boundaryyesBelgorod State Universit

Self-diffusion parameters of grain boundaries and triple junctions in nanocrystalline materials

Suggested methods describe the process of self-diffusion along grain boundaries and triple junctions in polycrystals without using geometric models of the grain boundaries structure. The calculation method introduced diffusion characteristics along grain boundaries derived from the results of molecular dynamic simulations of nanocrystalline materialsyesBelgorod State Universit

Effect of titanium on the primary radiation damage and swelling of vanadium-titanium alloys

In this paper, a molecular dynamic study of the atomic displacement cascade development in pure vanadium and V-Ti alloys with titanium concentrations of 4, 8, and 16% is carried out for energies of a primary knocked-out atom of 5, 10, and 20 keV. The interactions between atoms in the V-Ti system are specified in the framework of a method developed earlier for modeling systems with metallic and covalent types of chemical bon

Molecular dynamics simulation of primary radiation damage in vanadium and alloy V-4Ti

The interatomic interaction in V and alloy V-4Ti was described on the base of modern potentials of interatomic interactions which took into account the interaction of screened ions at small interatomic distances and allowed to simulate correctly radiation damage. The main characteristics of atomic displacement cascades in simulated crystallites were calculated: the number of defects at different stages of cascade development, the size of the radiation-damaged regions, and an analysis of the estimation of the number, types and sizes of the surviving radiation defects in crystallites. The results obtained are compared for vanadium and alloy V-4T

Molecular-dynamics simulation of the α-Ti plastic deformation under conditions of high-energy effects

Modeling of high-speed deformation of α-Ti at a pressure of 20 GPa and a temperature of 700 K simulating the conditions of high-energy effects is carried out. The mechanisms of plastic deformation, including sliding along prismatic planes and the α-ω transition, are established. A feature of the deformation process of titanium in the considered conditions, which leads to the formation of disperse inclusions of the α-phase in the ω-phase matrix, is reveale

Formation of a pentagonal particle structure from copper nanoclusters

The structure of pentagonal particles and the processes of their formation from nanoclusters with the fifthorder symmetry axes are investigated by the methods of computer modeling and scanning electron-ion microscopy using copper as an example. It is demonstrated that the mechanism of cluster growth to pentagonal particles can be realized at which the volumetric stress present in noncrystal clusters will be released without breaking of the fifth-order symmetry of the growing cluster shapeye

Method of molecular dynamics investigation of diffusion in solid solutions with consideration of ordering effects on the example of V50W50 and V90W10 alloys

This paper presents the development of methods for the theoretical study of diffusion processes in solid solutions based on molecular dynamics (MD), taking into account the effects of ordering. The influence of concentration and temperature on the features of diffusion characteristics in substitution alloys is studied using the example of solid solutions V50W50 and V90W1

Self-point defect trapping responsible for radiation swelling reduction in V-Ti alloys

The very low swelling of V-Ti alloys under neutron irradiation is a poorly understood phenomenon. To uncover the underlying mechanism of swelling reduction, we performed density functional theory and molecular dynamics simulations with a V-4% Ti random alloy with interatomic potentials. We find that titanium solutes efficiently trap vacancies and self-interstitial atom

Self-diffusion parameters of grain boundaries and triple junctions in nanocrystalline materials

yesSuggested methods describe the process of self-diffusion along grain boundaries and triple junctions in polycrystals without using geometric models of the grain boundaries structure. The calculation method introduced diffusion characteristics along grain boundaries derived from the results of molecular dynamic simulations of nanocrystalline materialsBelgorod State Universit