Stability and mobility of mono- and di-interstitials in α-Fe -: art. no. 175503

被引：406

作者：

Fu, CC ^{[1
]}

Willaime, F

Ordejón, P

机构：

[1] CEA Saclay, Serv Rech Met Phys, F-91191 Gif Sur Yvette, France

[2] Inst Ciencia Mat Barcelona, CSIC, Bellaterra 08193, Spain

来源：

PHYSICAL REVIEW LETTERS | 2004年 / 92卷 / 17期

关键词：

D O I：

10.1103/PhysRevLett.92.175503

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We report a detailed ab initio study of the stability and migration of self-interstitial atoms (SIAs) and di-interstitials (di-SIAs) in alpha-Fe. The <110> dumbbell is confirmed to be the most stable SIA configuration, 0.7 eV below the <111> dumbbell. The lowest-energy migration path corresponds to a nearest-neighbor translation-rotation jump with a barrier of 0.34 eV. The most stable configuration for di-SIAs consists of <110> parallel dumbbells. Their migration mechanism is similar to that for SIAs, with an activation energy of 0.42 eV. These results are at variance with predictions from existing empirical potentials and allow one to reconcile theory with experiments.

引用

页码：175503 / 1

页数：4

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