运用基于密度泛函理论的离散变分法研究了NiAl晶体及加入合金化元素钪、钛、钒、铬、锰、铁、钴、镍、铜以及锌后的电子结构.通过对NiAl和合金化元素的密立根轨道集居数、差分电荷密度、态密度以及体系结合能的分析,从微观电子结构角度探讨了其合金化的作用.结果表明,铁、钴、镍有助于NiAl晶体塑性的改善.
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