Electronic structures of the < 100 >{010}, < 100 >{011} and 1/2 < 111 >{011} edge dislocations in bcc iron

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	Electronic structures of the < 100 >{010}, < 100 >{011} and 1/2 < 111 >{011} edge dislocations in bcc iron
	L. Q. Chen; C. Y. Wang; T. Yu
	2006
发表期刊	Computational Materials Science
ISSN	0927-0256
卷号	38 期号:1 页码:39-44
摘要	The discrete variational method within the framework of density functional theory is used to study the electronic structures of the < 100 > {010}, < 100 > {011} and 1/2 < 111 > {011} edge dislocations in bcc Fe, and the density of states, the charge density, the structural energy and the interatomic energy are obtained. The results show that localized electronic states exist in the cores of the (10 0) 10 10 1 and < 100 > {011} edge dislocations, but not in the 1/2 < 111 > {011} edge dislocation. The features of the < 100 > {010} edge dislocation are similar to those of the < 100 > {011} edge dislocation, but different from those of the 1/2 < 111 > {011} edge dislocation. In addition, there is an intrinsic hindrance of the lattice to the dislocation motion, namely, an effect of trapping of lattice on the dislocation. For the 1/2 < 111 > {011} edge dislocation, the interaction between the atoms along the slip direction is much stronger than that normal to the slip direction. However, in the < 100 > type edge dislocation, the interatomic bonds along and normal to the slip direction have almost the same strength, and the bond is even stronger normal to the slip direction in the < 100 > {011} edge dislocation. The results show that the motion of the 1/2 < 111 > edge dislocation may be easier than that of the < 100 > edge dislocation under a stress field. (c) 2006 Elsevier B.V. All rights reserved.
部门归属	cent iron & steel res inst, inst funct mat, beijing 100081, peoples r china. tsing hua univ, dept phys, beijing 100084, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;chen, lq (reprint author), cent iron & steel res inst, inst funct mat, 76 xueyuan nanlu, beijing 100081, peoples r china;ldclqun@163.com
关键词	Edge Dislocation First-principles Calculations Electronic Structure Transition-metals Core Structure Hcp Metals Energy Impurities Alloys Nickel Ni3al
URL	查看原文
WOS记录号	WOS:000241300200005
引用统计	被引频次：7[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/321006/34147
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. Q. Chen,C. Y. Wang,T. Yu. Electronic structures of the < 100 >{010}, < 100 >{011} and 1/2 < 111 >{011} edge dislocations in bcc iron[J]. Computational Materials Science,2006,38(1):39-44.
APA	L. Q. Chen,C. Y. Wang,&T. Yu.(2006).Electronic structures of the < 100 >{010}, < 100 >{011} and 1/2 < 111 >{011} edge dislocations in bcc iron.Computational Materials Science,38(1),39-44.
MLA	L. Q. Chen,et al."Electronic structures of the < 100 >{010}, < 100 >{011} and 1/2 < 111 >{011} edge dislocations in bcc iron".Computational Materials Science 38.1(2006):39-44.