A computational study of impurity diffusivities for 5d transition metal solutes in α-Fe

被引：27

作者：

Ding, Hong ^{[1
]}

Huang, Shenyan ^{[2
]}

Ghosh, Gautam ^{[3
]}

Liaw, Peter K. ^{[2
]}

Asta, Mark ^{[1
]}

机构：

[1] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA

[2] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA

[3] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA

来源：

SCRIPTA MATERIALIA | 2012年 / 67卷 / 7-8期

关键词：

Impurity diffusion; Ferritic alloys; Density functional theory; Harmonic transition state theory; SELF-DIFFUSION; 1ST PRINCIPLES; BCC IRON; MAGNETIZATION; NIOBIUM; NICKEL;

D O I：

10.1016/j.scriptamat.2012.06.010

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

The impurity diffusivities (D) of the 5d transition metal solutes, Ta-Au, in alpha-Fe have been computed within a framework combining density-functional-theory calculations, harmonic transition-state theory, the Le Claire nine-frequency model and semi-empirical corrections for magnetic disorder. The calculated diffusion constants show a trend vs. atomic number featuring minimum values corresponding to Re and Os, at the center of the transition metal series. The results for D are correlated with minima and maxima in the magnitudes of the solute-vacancy binding energy and migration energy, respectively. (c) 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

引用

页码：732 / 735

页数：4

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