Prediction of diffusion coefficients in liquid and solids

William Yi Wang, Bi Cheng Zhou, Jiajia Han, Hua Zhi Fang, Shun Li Shang, Yi Wang, Xi Dong Hui, Zi Kui Liu

Research output: Contribution to journalArticlepeer-review

9 Scopus citations


Our activities in predicting diffusion coefficients in fcc, bcc, and hcp solid solutions using first-principles calculations and in liquid using ab initio molecular dynamics are reviewed. These include self-diffusion coefficients [1-4], tracer diffusion coefficients in dilute solutions [5-7], calculation of migration entropy [8], tracer diffusion coefficients in metallic and oxide liquid [9, 10], and effects of vacancy on diffusion of oxygen [11, 12]. The effects of exchange correlation functionals are examined in some cases along with charge transfer between solute and solvent elements. The dominant contribution of diffusion on the effects of Re addition on the creep properties of Ni-base superalloys is discussed [13].

Original languageEnglish (US)
Pages (from-to)182-191
Number of pages10
JournalDefect and Diffusion Forum
StatePublished - 2015

All Science Journal Classification (ASJC) codes

  • Radiation
  • General Materials Science
  • Condensed Matter Physics


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