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

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作者：
Dang, Hong-Li
Wang, Chong-Yu
Yu, Tao
机构：
[1] Institute of Functional Materials, Central Iron and Steel Research Institute, Beijing 100081, China
[2] Department of Physics, Tsinghua University, Beijing 100084, China
[3] International Center for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
来源：
Wuli Xuebao/Acta Physica Sinica | 2007年 / 56卷 / 05期
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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 Tc, Ru, Rh, and Pb have the tendency to occupy Al sites in γ-TiAl. In addition, the alloying effect of Nb and Mo on the electronic structure of γ-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.
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页码：2838 / 2844
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