Diffusion of Si impurities in Ni under stress: A first-principles study

Thomas Garnier, Venkateswara R. Manga, Pascal Bellon, Dallas R. Trinkle

Research output: Contribution to journalArticlepeer-review

26 Scopus citations


We perform a first-principles study of the effect of strain on the migration of Si atoms in Ni. For that purpose, migration barriers are computed using the nudged elastic band method and attempt frequencies are computed using the direct force method. Good agreement is found with tracer diffusion experiments. We used the elastic dipole model to calculate effects of strain on migration barriers by performing calculations on unstrained cells, therefore reducing significantly the computing time. We validate this approach by comparing results with migration barriers calculated on strained cells and obtain an excellent agreement up to a strain of 1%. Computing all the jump frequencies in the neighborhood of Si solutes, the effect of strain is found to be nearly independent of the relative position of the solute atom. A simple elastic analysis models the changes in the vacancy jump with strain; this correlates with the changes in geometry for the "cage" of atoms surrounding the hopping atom at the saddle point.

Original languageEnglish (US)
Article number024306
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number2
StatePublished - Jul 23 2014
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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