Development of a pair potential for Fe-He by lattice inversion

被引：23

作者：

Chen, P. H. ^{[1
]}

Lai, X. C. ^{[1
]}

Liu, K. Z. ^{[1
]}

Wang, X. L. ^{[1
]}

Bai, B. ^{[1
]}

Ao, B. Y. ^{[1
]}

Long, Y. ^{[2
]}

机构：

[1] Sci & Technol Surface Phys & Chem Lab, Mianyang 621907, Peoples R China

[2] Inst Appl Phys & Computat Math, Beijing 100088, Peoples R China

来源：

JOURNAL OF NUCLEAR MATERIALS | 2010年 / 405卷 / 02期

关键词：

AB-INITIO; INTERIONIC POTENTIALS; HELIUM; METALS; NACL;

D O I：

10.1016/j.jnucmat.2010.08.006

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A new pair potential for helium in bulk iron was developed using a method based on the Chen-Mobius lattice inversion in order to study the effect of He in irradiated iron. By means of molecular dynamic (MD), we have examined this interatomic potential. Comparing with the aft initio calculation results, the stability of He-vacancy clusters at zero temperature and migration energy was well reproduced by this potential. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：156 / 159

页数：4

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