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应用固体与分子经验电子理论,计算了Ni-Al系各相的价电子结构和理论结合能,并应用理论结合能值进一步计算了各相的反应生成焓,通过各相生成焓的比较对界面反应生成相进行了预测。Ni、Al、Ni3Al、Ni5Al3、NiAl、Ni2Al3和NiAl3的结合能计算值分别为427.44,324.58,441.11,440.10,435.51,432.66,395.05kJ/mol,与实验值吻合良好。在Ni/Al界面,Ni2Al3相的生成焓最小,保温过程中,Ni2Al3相将最先析出。随后,NiAl相将在Ni2Al3/Ni的界面形成,而Ni3Al相将在NiAl/Ni的界面形成。在NiAl/Ni3Al界面,Ni5Al3生成焓绝对值较小,需要在较高温度下保温较长时间才可能形成。界面反应生成相预测结果与实验结果吻合。
Based on the empirical electron theory of solid and molecule, the valence electron structure and theoretical binding energy of each phase of Ni-Al system have been calculated, and the enthalpies of formation of reaction in each phase have been calculated by theoretical combination of energy values. The reaction phase was predicted. The calculated binding energies of Ni, Al, Ni3Al, Ni5Al3, NiAl, Ni2Al3 and NiAl3 were 427.44,324.58,441.11,440.10,435.51,432.66,395.05kJ / mol respectively, which were in good agreement with the experimental data. At the Ni / Al interface, the formation enthalpy of the Ni2Al3 phase is the smallest, and during the heat preservation process, the Ni2Al3 phase will be precipitated first. Subsequently, the NiAl phase will form at the Ni2Al3 / Ni interface and the Ni3Al phase will form at the NiAl / Ni interface. In the NiAl / Ni3Al interface, the absolute value of the formation enthalpy of Ni5Al3 is relatively small, and it needs to be incubated at a relatively high temperature for a long time before it can be formed. The interfacial reaction phase predicted results are consistent with the experimental results.