Kinetic Monte Carlo study of radiation-induced segregation in model metallic alloys

Abstract

We perform a systematic comparison of models for radiation-induced segregation in metallic alloys using both kinetic Monte Carlo (kMC) simulations and continuum rate theory. The continuum theory is shown to be consistent with full kMC results for the case of an ideal solid solution provided that correlation effects are accurately taken into account. However, simple mean field theories for non-ideal (regular) solutions in the literature are inconsistent with the kMC results. We augment the continuum theory with a more accurate, local description of the diffusivities and show that the corrected theory agrees well with the kMC results.