Quantitative modeling of solute drag by vacancies in face-centered-cubic alloys

Thomas Garnier, Dallas R. Trinkle, Maylise Nastar, and Pascal Bellon
Phys. Rev. B 89, 144202 – Published 17 April 2014
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Abstract

Transport coefficients, the elements of the so-called Onsager matrix, are essential quantities for modeling solid-state kinetics controlled by diffusion. In a face-centered-cubic structure, drag of solute atoms by vacancies can be caused by solute-vacancy binding at nearest neighbors. In order to investigate solute drag in alloys with interactions up to the third-nearest-neighbor sites, we extend an analytic method: the self-consistent mean field method. With this method, we calculate the Onsager matrix of model alloys to identify kinetic effects arising from individual and collective jump frequencies and assess the results on select cases using atomic kinetic Monte Carlo simulations. Using preexisting density functional theory data from various sources, we show that many impurities have low-temperature solute drag before changing to solute exchange at high temperatures. We evaluate the transition temperature for these alloys between these two regimes and compare the results with available experimental data. Some disagreement is found, which can be due both to experimental and numerical shortcomings. In order to guide diffusion calculations, the sensitivity of the Onsager matrix to the range of the kinetic correlation and to the input density functional theory data is studied.

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  • Received 20 December 2013

DOI:https://doi.org/10.1103/PhysRevB.89.144202

©2014 American Physical Society

Authors & Affiliations

Thomas Garnier1,2,*, Dallas R. Trinkle2, Maylise Nastar1, and Pascal Bellon2

  • 1CEA, DEN, Service de Recherches de Métallurgie Physique, F-91191 Gif-sur-Yvette, France
  • 2Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA

  • *tgarnier@illinois.edu

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Issue

Vol. 89, Iss. 14 — 1 April 2014

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