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

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	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
	2001
发表期刊	Computational Materials Science
ISSN	0927-0256
卷号	22 期号:3-4 页码:144-150
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.
部门归属	tsing hua univ, dept phys, beijing 100084, peoples r china. cent iron & steel res inst, beijing 100081, peoples r china. acad sinica, int ctr mat phys, shenyang 110016, peoples r china.;wang, sy (reprint author), tsing hua univ, dept phys, beijing 100084, peoples r china;cywang@mail.tsinghua.edu.cn
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
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WOS记录号	WOS:000172273800002
引用统计	被引频次：4[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/321006/36762
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 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.