金属间化合物 Fe_3Al 原子对势的计算方法

Calculation of Atom Potentials in the Intermetalic Compound Fe 3Al

以赝势方法的理论为依据，采用晶体拆分的方法，计算了金属间化合物Ｆｅ３Ａｌ的原子相互作用势函数，并提出了一套适合于计算以金属键结合的置换型固溶体能量问题的方法．

Based on pseudopotential theory, with the dissembling of crystal framework, this paper calculated the atom potentials in the intermetallic compound Fe 3Al. A set of methods that is fit for energy problems of the substitutional solid solutions combined with metallic bonds was presented.