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基于微观相场理论,利用Khachaturyan所给原子间作用势与长程序参数关系方程得出L12结构第一近邻原子间作用势推演公式,反演出Ni-Al-Fe合金L12结构第一近邻原子间作用势。反演结果表明,Ni-Al和Ni-Fe第一近邻原子间作用势(即WNi-Al和WNi-Fe)随温度升高而增大。随Al原子浓度增大,WNi-Al增大而WNi-Fe减小,反之亦然。且原子间作用势随温度升高呈线性增大;原子间作用势随原子浓度变化近似呈线性变化。将反演作用势反代入到微观相场方程中得到的原子演化图的晶粒更细,同时其有序结构的有序度会更高。
Based on the theory of microscopic phase field, the formula of action potential between the first nearest neighbor of the L12 structure was obtained by using Khachaturyan’s equation of atomic potential and long-range parameter, and the first nearest neighbor interaction of the L12 structure of Ni-Al-Fe alloy Potential. Inversion results show that the first neighbor atoms of Ni-Al and Ni-Fe (WNi-Al and WNi-Fe) increase with increasing temperature. As Al atom concentration increases, WNi-Al increases and WNi-Fe decreases, and vice versa. And the potential between atoms increases linearly with increasing temperature. The potential between atoms changes linearly with the change of atomic concentration. The grain of the atomic evolution diagram obtained by substituting the inversion potential into the micro-phase field equation is finer, and the ordering degree of the ordered structure is higher.