Strongly Non-Arrhenius Self-Interstitial Diffusion in Vanadium

We study diffusion of self-interstitial atoms (SIAs) in vanadium via molecular dynamics simulations. The <111>-split interstitials are observed to diffuse one-dimensionally at low temperature, but rotate into other <111> directions as the temperature is increased. The SIA diffusion is highly non-Arrhenius. At T<600 K, this behavior arises from temperature-dependent correlations. At T>600 K, the Arrhenius expression for thermally activated diffusion breaks down when the migration barriers become small compared to the thermal energy. This leads to Arrhenius diffusion kinetics at low T and diffusivity proportional to temperature at high T.

Luis A. Zepeda-Ruiz, Joerg Rottler, Seungwu Han, Graeme J. Ackland, Roberto Car, David J. Srolovitz · 2004