Self-interstitial atom defects in bcc transition metals: Group-specific trends

被引：371

作者：

Nguyen-Manh, D ^{[1
]}

Horsfield, AP

Dudarev, SL

机构：

[1] UKAEA Euratom Fus Assoc, Culham Sci Ctr, Abingdon OX14 3DB, Oxon, England

[2] UCL, Dept Phys & Astron, London WC1E 6BT, England

来源：

PHYSICAL REVIEW B | 2006年 / 73卷 / 02期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1103/PhysRevB.73.020101

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present an investigation of systematic trends for the self-interstitial atom (SIA) defect behavior in body-centered cubic (bcc) transition metals using density-functional calculations. In all the nonmagnetic bcc metals the most stable SIA defect configuration has the < 111 > symmetry. Metals in group 5B of the periodic table (V, Nb, Ta) have significantly different energies of formation of the < 111 > and < 110 > SIA configurations, while for the group 6B metals (Cr, Mo, W) the two configurations are linked by a soft bending mode. The relative energies of SIA defects in the nonmagnetic bcc metals are fundamentally different from those in ferromagnetic bcc alpha-Fe. The systematic trend exhibited by the SIA defect structures in groups 5B and 6B transition metals correlates with the observed thermally activated mobility of SIA defects.

引用

页数：4

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