Paper Title:
Predicting Diffusion Coefficients from First Principles via Eyring’s Reaction Rate Theory
  Abstract

A simplified approach to predicting diffusion coefficients directly from first-principles is proposed. In this approach, the atomic jump frequencies are calculated through the Eyring’s reaction rate theory while the temperature dependence of diffusion coefficients are accounted using phonon theory within the quasi-harmonic approximation. The procedure can be applied to both self-diffusion and impurity diffusion coefficients and different crystal systems. Applications to self-diffusion coefficients in fcc Cu, bcc Mo, hcp Mg and impurity diffusion coefficients of Li in fcc Al, W in bcc Mo and Cd in hcp Mg show agreement with experimental measurements.

  Info
Periodical
Edited by
David J. Fisher
Pages
1-13
DOI
10.4028/www.scientific.net/DDF.294.1
Citation
M. Mantina, L. Q. Chen, Z. K. Liu, "Predicting Diffusion Coefficients from First Principles via Eyring’s Reaction Rate Theory ", Defect and Diffusion Forum, Vol. 294, pp. 1-13, 2009
Online since
December 2009
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