Self-interstitials in V and Mo

被引：124

作者：

Han, S ^{[1
]}

Zepeda-Ruiz, LA

Ackland, GJ

Car, R

Srolovitz, DJ

机构：

[1] Princeton Univ, Princeton Mat Inst, Princeton, NJ 08544 USA

[2] Princeton Univ, Dept Mech & Aerosp Engn, Princeton, NJ 08544 USA

[3] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA

[4] Univ Edinburgh, Dept Phys & Astron, Edinburgh EH9 3JZ, Midlothian, Scotland

来源：

PHYSICAL REVIEW B | 2002年 / 66卷 / 22期

关键词：

D O I：

10.1103/PhysRevB.66.220101

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We report an extensive ab initio study of self-interstitials in V and Mo. Contrary to the widely accepted picture, the [111] dumbbell is found to be the most stable structure. The activated state for migration is the crowdion configuration, with an extremely low barrier (similar to0.01 eV), suggesting 1d (one-dimensional) diffusion at low temperatures and 3d diffusion at high temperature. In the case of Mo, the energy landscape between the [111] and [110] dumbbells is very shallow. Predicted migration energies and self-interstitial structures are consistent with experiment.

引用

页码：1 / 4

页数：4

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