从合金热力学的角度,采用一种普适化的三亚晶格热力学模型,辅助以第一性原理总能计算的方法,研究了常用于添加在L10-TiAl基金属间化合物中的12种过渡族金属元素的占位行为随Ti/Al比和温度的变化情况.结果表明,在1173 K,合金化元素含量固定为2％(原子分数),Ti/Al比从0.6增加至1.4时,Ti和Al本身具有很强的占位有序性.当温度固定为1173 K,Ti/Al比从0.6增加至1.4时,合金化元素按其占位行为可以分为两大类,其中,V,Ta,Mo,Mn,Cr,Zn和W元素随Ti/Al比的增加,其占位行为在Ti/Al=1附近出现了从占Ti位到Al位的突变；Zr,Nb,Tc,Co和Ag元素的占位行为随Ti/Al比变化没有明显变化.当Ti/Al=1,合金体系固定为Ti0.49Al0.49M0.02,温度从200 K增加至2000 K时,合金化元素按其占位行为同样可以分为两大类,其中,V,Ta,Mo,Tc,Co,Mn,Cr,Zn和W元素随温度升高,其占位行为从完全无序转变为具有明显的占位倾向性；Zr,Nb和Ag元素的占位行为随温度升高没有显著变化.比较表明,Ti/Al比对合金化元素占位行为的影响大于温度的影响.该结果与大部分文献报道的实验和计算结果吻合.
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