Point defects in L10 FePt studied by molecular dynamics simulations based on an analytic bond-order potential

被引：5
|
作者：
Dong Hao [1 ]
Shu XiaoLin [1 ]
Wang RongMing [1 ]
机构：
[1] Beihang Univ, Dept Phys, Minist Educ, Key Lab Micronano Measurement Manipulat & Phys, Beijing 100191, Peoples R China
来源：
SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY | 2011年 / 54卷 / 08期
基金：
北京市自然科学基金; 中国国家自然科学基金; 高等学校博士学科点专项科研基金;
关键词：
analytic bond-order potential; FePt; point defects; molecular dynamics simulation;
D O I：
10.1007/s11433-011-4354-5
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The point defects and their related physical properties in L1(0) FePt are investigated by molecular dynamics simulations based on an analytic bond-order potential. The calculated results agree well with the experimental value, indicating that the analytic bond-order potential is suitable to describe the structural properties and surface energies of the FePt alloy in the L1(0) phase. However, the calculated vacancy formation energy of an Fe atom is higher than that of a Pt atom, which disagrees with some other previously calculated results. This result indicates that the analytic bond-order potential is unable to describe the related point defect properties. The analytic bond-order potential needs to be modified in order to study these defect properties of an FePt alloy.
引用
收藏
页码：1429 / 1432
页数：4
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