本文运用基于密度泛函理论的离散变分法研究了NiAl晶体及其中Al被Ti,Zr,Hf,V,Nb,Ta,Cr,Mo,W置换后的电子结构,给出了密立根集居数,态密度,结合能,差分电荷密度等信息.从微观电子结构角度探讨了合金化元素对NiAl晶体塑性影响的规律.
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