Relaxed energy and structure of edge dislocation in iron

被引：0

作者：

张研 ^{[1
,2
]}

解丽娟 ^{[1
]}

张建民 ^{[1
]}

徐可为 ^{[3
]}

机构：

[1] College of Physics and Information Technology,Shaanxi Normal University

[2] Laboratoire SPMS,' Ecole Centrale Paris,CNRS-UMR , Cha tenay-Malabry Cedex,France

[3] State Key Laboratory for Mechanical Behaviour of Materials,Xi'an Jiaotong University

来源：

Chinese Physics B | 2011年 / 02期

关键词：

iron; edge dislocation; vacancy; modified analytical embedded-atom method;

D O I：

暂无

中图分类号：

O481 [固体理论];

学科分类号：

070205 ; 0805 ; 080502 ; 0809 ;

摘要：

With modified analytical embedded-atom method and molecular dynamics simulation,this paper simulates the strain energy and the equilibrium core structure of a 100 edge dislocation in BCC metal iron on atomistic scale.In addition,the trapping effect of dislocation on vacancy is investigated as well.The results show that the equilibrium dislocation core is quite narrow and has a C 2v symmetry structure.Calculated strain energy E s of the dislocation is a linear function of ln(R/2b) while R ≥ 5.16 A (1 A=0.1 nm),in excellent agreement with the elasticity theory prediction.Determined core radius and energy are 5.16 A and 0.62 eV/A,respectively.The closer the vacancy to the dislocation line is,the lower the vacancy formation energy is,this fact implies that the dislocation has a trend to trap the vacancy,especially for a separation distance of the vacancy from dislocation line being less than two lattice constants.

引用

页码：367 / 373

页数：7