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中文摘要：
基于固体与分子经验电子理论（EET），计算了Ni—Ti合金系金属间化舍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系金属问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-437．37ld／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。
英文摘要：
Valence electron structure and theoretical cohesive energy for intermetallic compounds in Ni-Ti alloys have been calculated based on empirical electron theory of solids and molecules（abbreviated as EET）. Results show that, Ni atoms and Ti atoms in NiTi, NiTi2 and Ni3Ti take up different crystal positions and correspond to different hybridization states. Chemical bonds of intermetallic compounds in Ni-Ti alloys are so complex that there are not only dominant covalent bonds but metallic and ionic ones. Theoretical cohesive energies of NiTi, NiTi2 and NiaTi are -458. 83kJ/mol, -447. 10kJ/mol and -437. 37kJ/mol respectively, in good agreement with experimental ones at first-level approximation. Cohesive energy of NiTi is the largest among three compounds, so its structure is the steadiest.
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