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

G Smirnov, PHYSICAL REVIEW B, 102, 184110 (2020).

DOI: 10.1103/PhysRevB.102.184110

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.

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