基于固体与分子经验电子理论(EET),计算了Ni-Ti合金系金属间化合物的价电子结构与理论结合能.计算结果表明,NiTi、NiTi2与Ni3Ti中,分占不同晶位的Ni、Ti原子对应不同的杂阶.构成Ni-Ti系金属间化合物化学键的成分非常复杂,既有占主导作用的共价成分,也有金属和离子成分.NiTi、NiTi2与Ni3Ti的理论结合能分别为-458.83kJ/mol、-447.10kJ/mol与-437.37kJ/mol,理论值与实验值在一级近似下相吻合.3种化合物中,NiTi的结合能数值最大,可预见其结构稳定性最强.
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