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中文摘要：
基于密度泛函理论框架下的第一性原理离散变分（DV）和DMol方法研究了4d过渡金属元素在γ-TiAl中的择优占位行为及其Nb和Mo的合金化效应．转移能的计算结果表明Y，Zr，Nb，Mo在γ-TiAl中有Ti占位倾向，而Tc，Ru，Rh和Pb则表现为Al占位倾向．通过对差分电荷密度、Mulliken轨道集居数以及态密度的分析表明Nb和Mo可以提高杂质元素与其近邻基体元素之间的相互作用和相应原子之间的键合强度，导致较强的固溶强化效应．
英文摘要：
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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