期刊
PHYSICAL REVIEW B
卷 80, 期 22, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.224104
关键词
ab initio calculations; molecular dynamics method; molybdenum; self-diffusion; vacancies (crystal)
资金
- Alexander von Humboldt Foundation
- United States Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]
First-principles molecular-dynamics simulations based on a recently developed exchange-correlation functional show that self-diffusion in the refractory metal molybdenum is 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 are accurate to within a mean deviation of 4 over the experimental range in temperature.
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