Development of an interatomic potential for phosphorus impurities in α-iron

被引：596

作者：

Ackland, GJ

Mendelev, MI

Srolovitz, DJ

Han, S

Barashev, AV

机构：

[1] Univ Edinburgh, Sch Phys, Edinburgh EH9 3JZ, Midlothian, Scotland

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

[3] Ewha Womans Univ, Dept Phys, Seoul 120750, South Korea

[4] Univ Liverpool, Dept Engn, Liverpool L69 3GH, Merseyside, England

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2004年 / 16卷 / 27期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1088/0953-8984/16/27/003

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We present the derivation of an interatomic potential for the iron-phosphorus system based primarily on ab initio data. Transferability in this system is extremely problematic, and the potential is intended specifically to address the problem of radiation damage and point defects in iron containing low concentrations of phosphorus atoms. Some preliminary molecular dynamics calculations show that P strongly affects point defect migration.

引用

页码：S2629 / S2642

页数：14

共 37 条

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