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采用第一原理计算预测了X(X为Ru、V和Nb)在Laves相C15-TaCr_2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TaCr_2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-TaCr_2的相稳定性,而Nb元素则提高C15-TaCr_2相的稳定性。
The first principle was used to predict the preferential occupancy of X (Ru, V and Nb) in the Laves phase C15-TaCr_2. The phase stability of the alloy after alloying was preliminarily analyzed from the electronic structure and energy structure. The results show that the Ru and V atoms tend to preferentially occupy the Cr atoms in the TaCr_2 lattice, while the Nb atoms tend to preferentially occupy the lattice sites of the Ta atoms. By analyzing the density of states, addition of Ru and V reduces the C15-TaCr_2 The phase stability of the C15-TaCr_2 phase is enhanced by Nb.