从合金热力学的角度,采用四亚晶格热力学模型,辅助以第一性原理总能计算,研究了具有ThMn12原型结构的NdFe10-xCoxMo2金属间化合物中元素的占位有序化行为.结果表明,NdFe10-xCoxMo2系列合金中稀土原子Nd占据2a亚晶格,Mo占据50％的8i亚晶格,Fe和Co原子共同占据8f、8j和剩余50％的8i亚晶格,与实验结果相吻合.在三元合金中,Fe和Co原子的占位分数在8f和8j亚晶格上随温度变化不发生改变.而在四元合金中,由于Fe和Co原子在8f和8j亚晶格上局部固溶更有利于体系稳定,Fe和Co原子的占位分数在8f和8j亚晶格上随温度变化而发生变化.Co原子部分取代Fe原子而不影响体系的占位有序化行为.Fe与Co等成分的NdFe5Co5Mo2合金中Fe原子微弱趋向于占据8f亚晶格,而Co原子则微弱趋向于占据8j亚晶格.
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