Diffusion of phosphorus in α-Fe:: An ab initio study -: art. no. 214109

被引：67

作者：

Domain, C ^{[1
]}

Becquart, CS

机构：

[1] Elect France, EDF Rech & Dev, Dpt Mat & Mecan Composants, F-77250 Moret sur Loing, France

[2] Univ Sci & Tech Lille Flandres Artois, Elect France, CNRS, UMR 8517,Ecole Natl Super Chim Lille,Lab Met Phys, F-59655 Villeneuve Dascq, France

来源：

PHYSICAL REVIEW B | 2005年 / 71卷 / 21期

关键词：

D O I：

10.1103/PhysRevB.71.214109

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The occupation site and the behavior of the phosphorus atom in alpha iron is investigated by ab initio density functional theory based calculations. The interaction of P with vacancy and self-interstitial atoms is discussed. The migration energies associated to diffusion by vacancy mechanism are determined and the P diffusion coefficient in Fe is derived. The influence of P on point defect migration is analyzed, and in particular the trapping of self-interstitial atom and vacancy is discussed.

引用

页数：13

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