The effect of hydrogen on the electronic structure of kink in bcc iron

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	The effect of hydrogen on the electronic structure of kink in bcc iron
	L. Q. Chen; Z. C. Qiu; T. Yu; C. Y. Wang
	2009
发表期刊	Science in China Series E-Technological Sciences
ISSN	1006-9321
卷号	52 期号:5 页码:1212-1218
摘要	The electronic structures of kinks in the [100](010) and 1/2[111](-110) edge dislocations in bcc iron containing hydrogen are investigated by means of the first-principles DMol method and the discrete variational method. The effects of hydrogen on the kinks are discussed. The results show that hydrogen forms weak bonding states with its neighboring host atoms, and since hydrogen draws charge from its neighboring host atoms, the interactions between most of the host atoms are weakened compared with those of the corresponding atomic pairs in the clean kinks. This indicates that the migration of kink, i.e. the motion of dislocation, is easier in the doping hydrogen kink than in the clean kink, which may be the solid solution softening effect resulting from the impurity hydrogen.
部门归属	[chen liqun; qiu zhengchen] cent s univ forestry & technol, coll sci, changsha 410004, hunan, peoples r china. [yu tao; wang chongyu] cent iron & steel res inst, beijing 100081, peoples r china. [wang chongyu] tsinghua univ, dept phys, beijing 100084, peoples r china. [wang chongyu] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;chen, lq (reprint author), cent s univ forestry & technol, coll sci, changsha 410004, hunan, peoples r china;ldclqun@163.com
关键词	Electronic Structure Dislocation Kink Impurity Edge Dislocation Fe Metals Energy Location Impurity
URL	查看原文
WOS记录号	WOS:000265960500012
引用统计	被引频次：1[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/321006/31828
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. Q. Chen,Z. C. Qiu,T. Yu,et al. The effect of hydrogen on the electronic structure of kink in bcc iron[J]. Science in China Series E-Technological Sciences,2009,52(5):1212-1218.
APA	L. Q. Chen,Z. C. Qiu,T. Yu,&C. Y. Wang.(2009).The effect of hydrogen on the electronic structure of kink in bcc iron.Science in China Series E-Technological Sciences,52(5),1212-1218.
MLA	L. Q. Chen,et al."The effect of hydrogen on the electronic structure of kink in bcc iron".Science in China Series E-Technological Sciences 52.5(2009):1212-1218.