First-Principles Computation of Transition-Metal Diffusion Mobility

Abstract

First–principle computational methods have been utilized to compute the diffusion mobility of Mo, Cr, Fe, and W. A local density-based full-potential linearized augmented plane wave (FLAPW) code, named WIEN2K, was utilized to compute the electronic structure and total energy of an n-atom supercell with atom positions designed to simulate the desired diffusion processes. The computational procedure involves the calculations of the energy for vacancy formation and the energy barrier for solute migration in the host metal. First-principles computational results of the energy of vacancy formation, solute migration energy, activation energy for self-diffusion, as well as diffusion of Mo, Cr, Fe, and W solutes in Ni and vice versa are presented and compared against experimental data from the literature.