The electronic effect of N impurity in an < 100 > edge dislocation core system in alpha-iron

CORC > 金属研究所 > 中国科学院金属研究所

	The electronic effect of N impurity in an < 100 > edge dislocation core system in alpha-iron
	Y. Niu ; S. Y. Wang ; D. L. Zhao ; C. Y. Wang
刊名	Computational Materials Science
	2001
卷号	22 期号:3-4 页码:144-150
关键词	structure relaxation electronic structure edge dislocation core system first-principles method alpha-iron bcc transition-metals hcp metals computer-simulation screw-dislocation local-density grain-boundaries energy hydrogen ni3al fe
ISSN号	0927-0256
中文摘要	First-principles methods are employed to investigate the structure relaxation and the electronic structure of a N impurity in an (100) edge dislocation core (DC) system in alpha -iron. A 96-atom cluster model is used to simulate the local environment of N impurity in the edge dislocation. By use of the DMol method, we obtained an optimized atomic configuration for the system by calculating the forces on N impurity and its neighboring Fe atoms, and by minimizing the total energy of the cluster model. The optimization results show that the N impurity moves away from compression region to a stable position in the dilated region. By use of the discrete variational (DV) method, we calculated energetic parameters (structural energy and interatomic energy) and charge distribution. From these results, one can find that N impurity has a strong interaction with its adjacent Fe atoms in the DC system. Moreover, notable charge redistribution between the N impurity and Fe atoms indicates the formation of N impurity-Fe dislocation complex, which implies the trapping effect of DC on N impurity. (C) 2001 Elsevier Science B.V. All rights reserved.
原文出处	://WOS:000172273800002
公开日期	2012-04-14
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/36762]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. Niu,S. Y. Wang,D. L. Zhao,et al. The electronic effect of N impurity in an < 100 > edge dislocation core system in alpha-iron[J]. Computational Materials Science,2001,22(3-4):144-150.
APA	Y. Niu,S. Y. Wang,D. L. Zhao,&C. Y. Wang.(2001).The electronic effect of N impurity in an < 100 > edge dislocation core system in alpha-iron.Computational Materials Science,22(3-4),144-150.
MLA	Y. Niu,et al."The electronic effect of N impurity in an < 100 > edge dislocation core system in alpha-iron".Computational Materials Science 22.3-4(2001):144-150.