Point defects in L1_0 FePt studied by molecular dynamics simulations based on an analytic bond-order potential  

作　　者：DONG Hao SHU XiaoLin WANG RongMing 

机构地区：[1]Key Laboratory of Micro-nano Measurement-Manipulation and Physics (Ministry of Education), Department of Physics, Beihang University, Beijing 100191, China

出　　处：《Science China(Physics,Mechanics & Astronomy)》2011年第8期1429-1432,共4页中国科学：物理学、力学、天文学（英文版）

基　　金：supported by the National Natural Science Foundation of China (Grant No. 50971011);the Beijing Natural Science Foundation (Grant No. 1102025);the Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20091102110038)

摘　　要：The point defects and their related physical properties in L10 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 L10 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.The point defects and their related physical properties in L10 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 L10 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.

关 键 词：analytic bond-order potential FEPT point defects molecular dynamics simulation 

分 类 号：O771[理学—晶体学] TG111.4[金属学及工艺—物理冶金]