基于微观相场DO22原子间相互作用势的计算模型

Calculation Model of Effective Interchange Interaction Potential of DO_(22) Phase Based on Microscopic Phase-Field

基于微观相场原理,根据Khachaturyan占位几率和能量关系方程,推导出DO22相第一近邻原子间相互作用势的计算模型,其输入参数为相变点的温度和原子浓度。针对Ni3V-DO22相的反演计算表明:随温度和浓度增大,第一近邻原子间相互作用势w1增大。将计算所得随温度和浓度变化着的原子间相互作用势代入微观相场方程中,表明该方法得到的原子演化结构的温度和浓度相关性更加明显。

Based on the microscopic phase-field theory, the calculation model of the first nearest neighbor effective interchange interaction potential (w(1)) for DO22 phase was deduced according to the formula for the relation of occupation probability and free energy by Khachaturyan. The temperature of phase transition and atomic concentration were required in this model. Then the first nearest neighbor effective interchange interaction potentials of Ni3V-DO22 phase were obtained. The inversion calculation of Ni3V-DO22 indicates that with the temperature or atomic concentration increasing, w(1) increases. If the w(1) changed with temperature and atomic concentration is put into microscopic phase-field equation, the dependence on temperature and atomic concentration is more obvious for the structure of the atomic temporal evolution.