Large-scale atomistic computer simulations of materials rely on interatomic potentials
providing computationally efficient predictions of energy and Newtonian forces. Traditional …

Polycrystalline Mo has excellent application prospects in micro-nano devices, and its
mechanical properties play an essential role in the application. A series of molecular …

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 …

Metal-semiconductor nanostructures are key objects for multifunctional electronics and
optical design. We report a new interatomic potential for atomistic simulation of a ternary Si …

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 γ-U− Mo alloys have been studied by means of ab initio molecular-dynamic simulations
at 900 K as a function of the Mo concentration (0%, 25%, 50%, 75%, and 100%). Using the …

According to experimental observations, the temperature dependence of self-diffusion
coefficient in most body-centered cubic metals (bcc) exhibits non-Arrhenius behavior. The …

We devise automated workflows for the calculation of Helmholtz and Gibbs free energies
and their temperature and pressure dependence and provide the corresponding …

Abstract Multi-Principal Element Alloys (MPEAs) have brought a paradigm shift in the alloy
design process and pose a significant challenge due to the astronomical and compositional …

We perform a systematic study of thermal resistance and conductance of tilt grain
boundaries (GBs) in Si using classical molecular dynamics. The GBs studied are naturally …