Electronic effect of boron impurity on the kink in bcc iron

被引:11
|
作者
Chen, L. Q. [1 ]
Qiu, Z. C.
Wang, C. Y.
Yu, T.
机构
[1] Cent S Univ Forestry & Technol, Sch Sci, Changsha 410004, Peoples R China
[2] Cent Iron & Steel Res Inst, Inst Funct Mat, Beijing 100081, Peoples R China
[3] Tsinghua Univ, Dept Phys, Beijing 10084, Peoples R China
基金
中国国家自然科学基金;
关键词
dislocation; kink; electronic structure; iron; impurity;
D O I
10.1016/j.jallcom.2006.08.050
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Using the first-principles self-consistent discrete variational method based on the density functional theory, we have investigated the effect of B impurity on the kink in the [100](010) edge dislocation in bcc iron. Our energetic calculations show that the B has a strong segregation tendency to enter the kink. The structural energy, the interatomic energy, the partial density of states, and the charge density difference are also calculated in the present paper. All the results indicate that B in the kink can enhance the interatomic interaction between the impurity atom and the neighboring Fe atoms due to the hybridization of B 2p-Fe 3d4s4p orbitals. The introduction of B impurity leads to a strong pinning effect on the dislocation motion in bee iron. (c) 2006 Elsevier B.V. All rights reserved.
引用
收藏
页码:49 / 53
页数:5
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