Predicting diffusion coefficients from first principles via Eyring's reaction rate theory

M. Mantina, L. Q. Chen, Z. K. Liu

Research output: Chapter in Book/Report/Conference proceedingConference contribution

25 Scopus citations


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.

Original languageEnglish (US)
Title of host publicationDefects and Diffusion, Theory and Simulation
Subtitle of host publicationAn Annual Retrospective - I
PublisherTrans Tech Publications Ltd
Number of pages13
ISBN (Print)3908451760, 9783908451761
StatePublished - 2009

All Science Journal Classification (ASJC) codes

  • Radiation
  • General Materials Science
  • Condensed Matter Physics


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