Geometric and electronic structure of Ti2AlX (X=V, Nb, or Ta)

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	Geometric and electronic structure of Ti2AlX (X=V, Nb, or Ta)
	Q. M. Hu; R. Yang; D. S. Xu; Y. L. Hao; D. Li; W. T. Wu
	2003
发表期刊	Physical Review B
ISSN	1098-0121
卷号	68 期号:5
摘要	Using a first-principles plane-wave pseudopotential method, the geometric and electronic structures of Ti2AlX (X=V, Nb, or Ta) are investigated. The supercells of Ti2AlX are constructed by replacing certain Ti atoms in alpha(2)-Ti3Al with X, and then the cell geometry is fully optimized. The geometric structure of the optimized Ti2AlNb supercell agrees well with that of the experimentally identified O phase in Ti3Al-Nb alloys. The optimized geometric structures of Ti2AlV and Ti2AlTa indicate that V and Ta may also induce the alpha(2) to O phase transformation. The calculations of density of states and valence charge density indicate that the strength of the p-d covalent bond in Ti2AlX changes in the order Ti2AlV
部门归属	chinese acad sci, inst met res, titanium alloy lab, shenyang 110016, peoples r china. chinese acad sci, inst met res, state key lab corros & protect, shenyang 110016, peoples r china.;hu, qm (reprint author), chinese acad sci, inst met res, titanium alloy lab, 72 wenhua rd, shenyang 110016, peoples r china
关键词	Total-energy Calculations Phase-stability Transition-metals Crystal-structure O-phase Alloys Transformations Ti3al Pseudopotentials Systems
URL	查看原文
WOS记录号	WOS:000185240100028
引用统计	被引频次：45[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/321006/35854
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Q. M. Hu,R. Yang,D. S. Xu,et al. Geometric and electronic structure of Ti2AlX (X=V, Nb, or Ta)[J]. Physical Review B,2003,68(5).
APA	Q. M. Hu,R. Yang,D. S. Xu,Y. L. Hao,D. Li,&W. T. Wu.(2003).Geometric and electronic structure of Ti2AlX (X=V, Nb, or Ta).Physical Review B,68(5).
MLA	Q. M. Hu,et al."Geometric and electronic structure of Ti2AlX (X=V, Nb, or Ta)".Physical Review B 68.5(2003).