Light impurity effects on the electronic structure in TiAl

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	Light impurity effects on the electronic structure in TiAl
	H. L. Dang; C. Y. Wang; T. Yu
	2006
发表期刊	Journal of Physics-Condensed Matter
ISSN	0953-8984
卷号	18 期号:39 页码:8803-8815
摘要	By using first-principles DMol and the discrete-variational method (DVM) based on density functional theory, we investigated the effect of some light impurities, H, B, C, N and O, on the electronic structure of their corresponding different impurity-doped systems in gamma-TiAl. The impurity formation energy, Mulliken occupation, bond order and charge density difference have been calculated to study the impurity-induced changes in the energetics and electronic structure. According to the impurity formation energy, it is found that the impurities energetically prefer to occupy the Ti-rich octahedron interstitial sites in the order H < B < O < N < C. Charge transfer suggests that the effect of the impurities is localized and the bond order as well as charge density difference results show that B, C and N are beneficial for the ductility of TiAl, while H and O are not.
部门归属	cent iron & steel res inst, beijing 100081, peoples r china. tsing hua univ, dept phys, beijing 100084, peoples r china. int ctr mat phys, acad, shenyang 110016, peoples r china.;dang, hl (reprint author), cent iron & steel res inst, beijing 100081, peoples r china;hongli_dang@163.com
关键词	Mechanical-properties Intermetallic Compound Base Alloys Ductility Molecules Nitrogen Purity Carbon Ni3al Boron
URL	查看原文
WOS记录号	WOS:000241269800014
引用统计	被引频次：13[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/321006/34168
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,T. Yu. Light impurity effects on the electronic structure in TiAl[J]. Journal of Physics-Condensed Matter,2006,18(39):8803-8815.
APA	H. L. Dang,C. Y. Wang,&T. Yu.(2006).Light impurity effects on the electronic structure in TiAl.Journal of Physics-Condensed Matter,18(39),8803-8815.
MLA	H. L. Dang,et al."Light impurity effects on the electronic structure in TiAl".Journal of Physics-Condensed Matter 18.39(2006):8803-8815.