First-principles molecular-dynamics simulations based on a recently developed exchange-correlation functional show that self-diffusion in the refractory metal molybdenum was associated with strongly temperature-dependent activation energies for vacancy formation and migration. While static calculations of self-diffusion rates based on transition-state theory deviate systematically from experiments, with up to two orders of magnitude, the current results were accurate to within a mean deviation of 4 over the experimental range in temperature.

Quantifying the Anomalous Self-Diffusion in Molybdenum with First-Principles Simulations. T.R.Mattsson, N.Sandberg, R.Armiento, A.E.Mattsson: Physical Review B, 2009, 80[22], 224104