Non-Arrhenius diffusion in bcc titanium: Vacancy-interstitialcy model

Abstract

Anomalous diffusion in some bcc metals is the long-standing topic in material science. In this work, I obtain the temperature dependence of the self-diffusion coefficient in bcc titanium directly from molecular dynamics (MD) calculation. MD simulations indicate that both vacancies and self-interstitials contribute to diffusivity in bcc Ti. The resultant self-diffusion coefficient is non-Arrhenius, but shows less curvature than observed in most experiments.