作者
Thomas Garnier, Dallas R Trinkle, Maylise Nastar, Pascal Bellon
发表日期
2014/4/1
期刊
Physical Review B
卷号
89
期号
14
页码范围
144202
出版商
American Physical Society
简介
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 …
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