Self-diffusion rates in Al from combined first-principles and model-potential calculations -: art. no. 065901

被引:60
作者
Sandberg, N [1 ]
Magyari-Köpe, B
Mattsson, TR
机构
[1] KTH SCFAB, Theory Mat, SE-10691 Stockholm, Sweden
[2] Sandia Natl Labs, Surface & Interface Sci Dept, Albuquerque, NM 87185 USA
关键词
D O I
10.1103/PhysRevLett.89.065901
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Monovacancy diffusion alone dominates over diffusion due to divacancies and interstitials in Al for all temperatures up to the melting point. Deviations from a single Arrhenius dependence are due to anharmonicity. The conclusion is based on a combination of theoretical methods, from density functional theory to thermodynamic integration, without fitting to experimental data. The calculated diffusion rate agrees with experimental data over 11 orders of magnitude.
引用
收藏
页码:1 / 065901
页数:4
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