中文摘要：

采用第一原理计算预测了X（X为Ru、V和Nb）在Laves相C15-TaCr2中的择优占位,并从电子结构与能态结构上初步分析了合金化后的相稳定性。结果表明,Ru和V原子倾向于优先占据TaCr2中Cr原子的晶格位置,Nb原子则倾向于优先占据Ta原子的晶格位置;通过分析态密度可知,添加Ru和V元素降低了C15-TaCr2的相稳定性,而Nb元素则提高C15-TaCr2相的稳定性。

英文摘要：

The electronic structure and density of states of the C15 Laves phase TaCr2 with the doped alloying elements X（X= Ru,V and Nb） were investigated by using first-principles calculation. The atomic site occupation and effects of the alloying elements on the phase stability in Laves phase TaCr2 were analyzed. The results show that Ru or V can subsititute the Cr sites preferentially and Nb occupy the Ta sites preferentially in TaCr2. The phase stability of TaCr2 alloys can be reduced by adding Ru or V, while it can be enhanced inversely by adding Nb.