Electronic effect of kink in the edge dislocation in bcc iron: A first-principles study

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	Electronic effect of kink in the edge dislocation in bcc iron: A first-principles study
	L. Q. Chen; C. Y. Wang; T. Yu
	2006
发表期刊	Journal of Applied Physics
ISSN	0021-8979
卷号	100 期号:2
摘要	Using the self-consistent discrete variational method based on density functional theory, we have investigated the electronic effect of kinks in the < 100 >{010} and 1/2 < 111 >{011} edge dislocations (EDs) in bcc iron. Our calculations indicate that the kink formation energy is closely related to the type of ED. The EDs containing kinks are less stable than the corresponding EDs without kinks. Furthermore, we have calculated the structural energy, the interatomic energy, the local density of states, and the charge-density difference for these systems. We find that the bonds between the atoms along the slip direction in the kinked EDs are strengthened compared to those in the corresponding EDs. In addition, the calculations of the structural energy and the local density of states show that the atoms on the kink are more active than those in the corresponding ED. These results lead us to conclude that the kinks provide the structural and energetic preparation for the dislocation motion. (c) 2006 American Institute of Physics.
部门归属	cent iron & steel res inst, beijing 100081, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. tsing hua univ, dept phys, beijing 100084, peoples r china.;chen, lq (reprint author), cent iron & steel res inst, beijing 100081, peoples r china;ldclqun@163.com
关键词	Screw Dislocations Atomistic Simulation Silicon Metals Energies Exchange Lattice
URL	查看原文
WOS记录号	WOS:000239423400079
引用统计	被引频次：11[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/321006/34148
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 effect of kink in the edge dislocation in bcc iron: A first-principles study[J]. Journal of Applied Physics,2006,100(2).
APA	L. Q. Chen,C. Y. Wang,&T. Yu.(2006).Electronic effect of kink in the edge dislocation in bcc iron: A first-principles study.Journal of Applied Physics,100(2).
MLA	L. Q. Chen,et al."Electronic effect of kink in the edge dislocation in bcc iron: A first-principles study".Journal of Applied Physics 100.2(2006).