本文运用固体与分子经验电子理论(EET)计算了Al3M(M=Ti,Zr,Hf)的3种晶体结构(L12,D022,D023)的价电子结构和最强键键能,并依此对各种结构的相稳定性及相变顺序做半定量分析.结果显示:各平衡相,即D022-Al3Ti,D023-Al3Zr和D022-Al3Hf,其最强键键能分别为57.7,71.6和75.6 kJ/mol,与对应平衡相的熔点高低次序一致,确认了EET计算结果的可靠性.使用这一方法计算获得Al3Ti,Al3Zr和Al3Hf的最强键键能,依此得出各亚稳相向平衡相的转变顺序与实验结果及第一性原理计算的结果相同.EET计算的最强键键能可作为评价亚稳相稳定性的一个判据.据此,由计算获得L12型Al3M最强键键能推论各相的稳定性次序为Al3Ti＜Al3Zr＜Al3Hf,与实验所得的相稳定性次序一致,表明最强键键能作为亚稳相稳定性判据的正确性.
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