The electronic effect in the < 100 > edge dislocation core system with a carbon atom in alpha-iron: a first-principles study

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	The electronic effect in the < 100 > edge dislocation core system with a carbon atom in alpha-iron: a first-principles study
	Y. Niu; S. Y. Wang; D. L. Zhao; C. Y. Wang
	2001
发表期刊	Journal of Physics-Condensed Matter
ISSN	0953-8984
卷号	13 期号:19 页码:4267-4276
摘要	Using the DMol molecular cluster method and the self-consistent discrete variational method based on density functional theory, we investigated the electronic effect in the < 100 > edge dislocation core system with a C atom in cr-iron. A cluster model containing 96 atoms was used to simulate the local environment of the Fe edge dislocation, and the optimization results show that the C atom moves away from the compression side to the dilated region and falls into a flat tetrahedral interstice composed of four adjacent Fe atoms. We present the characteristic parameters including the structural energy, the interatomic energy, the partial density of states and the charge-density difference of the dislocation core system. The results suggest that the C atom stays steadily at a favourable site in the tetrahedron and forms strong covalent-like bonds with its adjacent Fe atoms. Moreover, the remarkable charge redistribution and the large binding energy drop in the dislocation core system indicate the formation of a C impurity-Fe edge dislocation complex which implies an effect of trapping of the dislocation core on the C atom.
部门归属	cent iron & steel res inst, beijing 100081, peoples r china. tsing hua univ, dept phys, beijing 100084, peoples r china. acad sinica, int ctr mat phys, shenyang 110016, peoples r china.;niu, y (reprint author), cent iron & steel res inst, beijing 100081, peoples r china
关键词	Bcc Transition-metals Hcp Metals Screw-dislocation Local-density Computer-simulation Energy Behavior Hydrogen Accurate Stress
URL	查看原文
WOS记录号	WOS:000168910900012
引用统计	被引频次：28[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/36763
专题	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 in the < 100 > edge dislocation core system with a carbon atom in alpha-iron: a first-principles study[J]. Journal of Physics-Condensed Matter,2001,13(19):4267-4276.
APA	Y. Niu,S. Y. Wang,D. L. Zhao,&C. Y. Wang.(2001).The electronic effect in the < 100 > edge dislocation core system with a carbon atom in alpha-iron: a first-principles study.Journal of Physics-Condensed Matter,13(19),4267-4276.
MLA	Y. Niu,et al."The electronic effect in the < 100 > edge dislocation core system with a carbon atom in alpha-iron: a first-principles study".Journal of Physics-Condensed Matter 13.19(2001):4267-4276.