采用基于密度泛函理论的第一原理赝势平面波方法,计算了Mg-Ce二元合金系中不同Ce原子浓度与结构类型金属间化合物的几何、能态与电子结构,并从合金形成热和结合能两方面调查了这些金属间化合物不同结构类型的相结构稳定性.结果表明:Mg3Ce,Mg2Ce,MgCe,MgCe2和MgCe3金属间化合物具有最强合金化形成能力和最高结构稳定性的结构类型分别为DO3,C15,Ba,C15和DO3.电子态密度(DOS)的分析结果表明:不同Ce含量Mg-Ce金属间化合物相结构稳定性的差异源于其费米能级处电子数的不同,高稳定性的相结构类型可归因于其费米能级处较少的Mg(3s),Mg(2p),Ce(5d)和Ce(4f)成键电子.
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