First principles impurity diffusion coefficients

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

Research output: Contribution to journalArticlepeer-review

215 Scopus citations


We report the prediction of impurity diffusion coefficients entirely from first principles, using density-functional theory (DFT) calculations. From DFT we obtain all microscopic parameters in the pre-factor and activation energy of impurity diffusion coefficients: (i) the correlation factor through a five frequency model, (ii) the impurity jump frequency within the framework of transition state theory and (iii) the free energies of vacancy formation and vacancy-solute binding. Specifically, we calculate the impurity diffusion coefficients of Mg, Si and Cu in dilute face-centered cubic Al alloys. The results show excellent agreement with experimental data. We discuss the factors contributing to the trends in diffusivities of these impurities.

Original languageEnglish (US)
Pages (from-to)4102-4108
Number of pages7
JournalActa Materialia
Issue number14
StatePublished - Aug 2009

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys


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