Vlad Liubich

TL;DR: The results of atomistic simulations of migration and formation energies of mono-and di-vacancies in bulk tungsten are presented in this paper, where a stochastic molecular dynamics using a generalized simulated annealing procedure is employed.

TL;DR: In this paper, the influence of boron additive on the resistance of the grain boundary with respect to different shifts is demonstrated. Butler et al. performed Monte Carlo atomistic simulations of the properties of Σ3111 grain boundaries in W. The interatomic potentials used in these simulations are obtained from ab initio total-energy calculations.

TL;DR: In this article, the interdiffusion coefficient of binary alloys is related via the modified Darken equation to the tracer diffusivities of the constituents, and the thermodynamic factor Φ entering the darken equation is expressed in terms of the energetic parameters which describe the ordering process in the binary alloy.

TL;DR: In this article, the site preference occupation for Ni, Ti, and Cr substituting for Fe in Fe 0 7 5 - x Me x Al 0 2 5 has been carried out for a number of Me dopant concentrations in the framework of coherent potential approximation.

TL;DR: In this article, the authors carried out calculations of the thermodynamic factor Ω entering the Darken equation for interdiffusion in FeAl alloys, where Ω is expressed in terms of the energy parameters which describe the ordering process in the binary alloy.