First-Principles Calculation of Self-Diffusion Coefficients Academic Article uri icon


  • 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.

author list (cited authors)

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

citation count

  • 178

publication date

  • May 2008