Electronic structure of edge dislocation of core-doped Ti in Fe

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	Electronic structure of edge dislocation of core-doped Ti in Fe
	H. L. Dang; C. Y. Wang; X. L. Shu
	2004
发表期刊	Progress in Natural Science
ISSN	1002-0071
卷号	14 期号:6 页码:477-482
摘要	The electronic structure of an edge dislocation doped Ti lying in the (001) plane with Burgers Vector along [ 100] direction in body-centered cubic iron is investigated using the first principles discrete variational method (DVM) based on the density-functional theory. The binding energy, impurity formation energy, interatomic energy, Mulliken orbital populations and charge density difference are presented in this paper. By calculating the binding energy of the clean dislocation system and the Ti-doped system, it is found that the binding energy of Ti-doped dislocation system is lower than that of the clean dislocation system, which implies that the Ti-doped dislocation system is more stable than the clean dislocation system.. The calculated result of the impurity formation energy predicts the trapping effect of dislocation core for Ti, which shows that Ti atom prefers to occupy the place at the dislocation core. The calculated results of the interatomic energy and the difference charge density of dislocation doped Ti system indicate that the stronger bonding formed between the Ti impurity and its neighbor Fe atoms will affect the mechanical property of edge dislocation. Considering the influence of Ti on the electronic structure and the energies, we can predict that the trace Ti in transition metal Fe with dislocation defect can give a significant contribution to the solid solution hardening effects and will influence the mechanical property of materials.
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 shenyang, int ctr mat phys, shenyang 110016, peoples r china.;dang, hl (reprint author), cent iron & steel res inst, beijing 100081, peoples r china;hongli_dang@hotmail.com
关键词	Edge Dislocation Doping Effect Electronic Structure Transition-metals Iron
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WOS记录号	WOS:000222198000004
引用统计	被引频次：8[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/321006/35338
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. L. Dang,C. Y. Wang,X. L. Shu. Electronic structure of edge dislocation of core-doped Ti in Fe[J]. Progress in Natural Science,2004,14(6):477-482.
APA	H. L. Dang,C. Y. Wang,&X. L. Shu.(2004).Electronic structure of edge dislocation of core-doped Ti in Fe.Progress in Natural Science,14(6),477-482.
MLA	H. L. Dang,et al."Electronic structure of edge dislocation of core-doped Ti in Fe".Progress in Natural Science 14.6(2004):477-482.