Solute drag by vacancies in body-centered cubic alloys

Thomas Garnier, Maylise Nastar, Pascal Bellon, Dallas R. Trinkle

Research output: Contribution to journalArticlepeer-review


Transport coefficients, the elements of the so-called Onsager matrix, are essential quantities for modeling solid-state kinetics controlled by diffusion. Focusing on diffusion in binary alloys with a body-centered cubic crystal structure, we investigate the drag of solute atoms by vacancies, an effect induced by kinetic correlations. To accomplish this, an analytic method - the self-consistent mean field method - is extended to take into account interactions between the solute atom and a vacancy up to the third nearest neighbor sites. We identify kinetic effects involving one or more frequencies. Analytic results are compared with select atomic kinetic Monte Carlo simulations. We show that (1) solute drag is a more general phenomena than previously assumed, (2) it can induced by association and dissociation exchanges, and (3) we identify the mechanisms involved.

Original languageEnglish (US)
Article number134201
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number13
StatePublished - Oct 2 2013

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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