First-principles calculation of self-diffusion coefficients

M. Mantina, Y. Wang, R. Arroyave, L. Q. Chen, Z. K. Liu, C. Wolverton

Research output: Contribution to journalArticlepeer-review

219 Scopus citations


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.

Original languageEnglish (US)
Article number215901
JournalPhysical review letters
Issue number21
StatePublished - May 30 2008

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)


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