First-principles calculation of self-diffusion coefficients.
We demonstrate a first-principles method to compute all factors entering the vacancy-mediated self-diffusion coefficient. Using density functional theory calculations of fcc Al as an illustrative case, we determine the energetic and entropic contributions to vacancy formation and atomic migration. These results yield a quantitative description of the migration energy and vibrational prefactor via transition state theory. The calculated diffusion parameters and coefficients show remarkably good agreement with experiments. We provide a simple physical picture for the positive entropic contributions.
Mantina
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Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA.
Wang
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Y
Arroyave
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Chen
L Q
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Liu
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ZK
Wolverton
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C