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。
The change of the electronic structure in NiAl is investigated through DVMthe first principle method when Al in NiAl is substituted by Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn. The results including Mulliken population, density of states, the charge distribution and the cohesion energies are presented. The calculation of the electronic structure indicates that the substitution atoms affect the electronic structure of Ni and Al atoms surrounding the substitution atoms, and the ductility of NiAl. For the substitution atoms studied, Fe, Co and Ni with more d electrons may be good for the ductility of NiAl.
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