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

被引：12
作者：
Dang Hong-Li [1 ]
Wang Chong-Yu
Yu Tao
机构：
[1] Cent Iron & Steel Res Inst, Inst Funct mat, Beijing 100081, Peoples R China
[2] Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China
[3] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
来源：
ACTA PHYSICA SINICA | 2007年 / 56卷 / 05期
关键词：
density-functional theory; first-principles; electronic structure;
D O I：
10.7498/aps.56.2838
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
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.
引用
收藏
页码：2838 / 2844
页数：7
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