This paper reviews the recent progress in understanding the atomic mechanisms of short-
circuit diffusion along materials interfaces, such as grain and interphase boundaries, as well …

The development of classical interatomic potential for iron is a quite demanding task with a
long history background. A new interatomic potential for simulation of iron was created with …

Diffusion along dislocations, the so-called pipe diffusion (PD), may significantly contribute to
self-diffusion in plastically deformed materials. In this work, we carry out a comprehensive …

The equilibrium vacancy concentration and atomic diffusion coefficients in dilute and
complex refractory alloys have been calculated using various computational methods. The …

We present a new classical interatomic potential designed for simulation of the W-Mo-Nb
system. The angular-dependent format of the potential allows for reproduction of many …

We studied grain boundary (GB) self-diffusion in body-centered cubic iron using ab initio
calculations and molecular dynamics simulations with various interatomic potentials. A …

Complexion transitions (CTs) of grain boundaries (GBs) have been a subject of extensive
discussions in the last years, but many aspects of this phenomenon are still unclear. Here …

We present a computational study employing Object Kinetic Monte Carlo simulations to
investigate the behavior of D in self-irradiated Mo samples. Our simulations reveal that …

We present a new classical interatomic potential for a study of the binary Zr-Nb system,
taking into account a wide range of the components concentrations. The potential was …

Fabrication of high-performance heterostructure devices requires fundamental
understanding of the diffusion dynamics of metal species on 2D materials. Here, we …