The effect of rhenium on the diffusion of small interstitial clusters in tungsten

Abstract

In this work, we use atomistic simulations to investigate the mobility and stability of self-interstitial atom (SIA) clusters of size 1–5 in W-Re alloys. We apply molecular statics and molecular dynamics (MD) simulations to determine the dimensionality of diffusion of the clusters, the activation energy of translation and rotation, and the energy of dissociation. The results show a strong effect of Re on the diffusion properties of SIA clusters, but not on its stability. The diffusion mechanism of the single SIA changes from 1-D migration with on-site rotations to full 3-D diffusion on the MD time and length scale due to the addition of Re. Further, the mobility of the SIA clusters is greatly reduced by the addition of Re. The obtained results can be readily used to parameterize coarse grain models such as object kinetic Monte Carlo and rate theory models.