First-principles investigation on alloying effect of Nb and Mo in gamma-TiAl

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	First-principles investigation on alloying effect of Nb and Mo in gamma-TiAl
	H. L. Dang; C. Y. Wang; T. Yu
	2007
发表期刊	Acta Physica Sinica
ISSN	1000-3290
卷号	56 期号:5 页码:2838-2844
摘要	The site substitution behavior of the 4d transition elements and the alloying effect of Nb and Mo have been studied using the first-principles discrete variational (DV) and DMol method within the framework of the density-functional theory. The transfer energy calculation indicates that Y, Zr, Nb, and Mo show the tendency to occupy Ti sites while Te, Ru, Rh, and Ph have the tendency to occupy Al sites in gamma-TiAl. In addition, the alloying effect of Nb and Mo on the electronic structure of gamma-TiAl is also studied. It was found that Nb and Mo give rise to strong interaction and charge transfer with the neighboring host atoms of TiAl, resulting in a strong solution strengthening effect.
部门归属	cent iron & steel res inst, inst funct mat, beijing 100081, peoples r china. tsing hua univ, dept phys, beijing 100084, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;dang, hl (reprint author), cent iron & steel res inst, inst funct mat, beijing 100081, peoples r china;hongli_dang@163.com
关键词	Density-functional Theory First-principles Electronic Structure Electronic-structure Titanium Aluminides Site Occupancies Microstructure Efficient Additions Exchange Elements Cluster
URL	查看原文
WOS记录号	WOS:000246600400061
引用统计	被引频次：12[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/321006/33489
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. First-principles investigation on alloying effect of Nb and Mo in gamma-TiAl[J]. Acta Physica Sinica,2007,56(5):2838-2844.
APA	H. L. Dang,C. Y. Wang,&T. Yu.(2007).First-principles investigation on alloying effect of Nb and Mo in gamma-TiAl.Acta Physica Sinica,56(5),2838-2844.
MLA	H. L. Dang,et al."First-principles investigation on alloying effect of Nb and Mo in gamma-TiAl".Acta Physica Sinica 56.5(2007):2838-2844.