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

作　　者：董卫平 陈铮 王永欣 徐聪 卢艳丽 

机构地区：[1]NW Polytech Univ, Sch Mat Sci & Engn, State Key Lab Solidificat Proc, Xian 710072, Peoples R China

出　　处：《稀有金属材料与工程》2010年第11期1970-1973,共4页Rare Metal Materials and Engineering

基　　金：国家自然科学基金(50941020,50875217,10902086);陕西省自然科学基金(SJ08-ZT05和SJ08-B14);西北工业大学研究生创业种子基金资助

摘　　要：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.

关 键 词：微观相场 原子间相互作用势 计算模型 Based INTERACTION Potential EFFECTIVE 温度 浓度相关性 演化结构 相场方程 输入参数 浓度变化 近邻 关系方程 相变点 计算表 能量 几率 方法 反演 

分 类 号：O562.4[理学—原子与分子物理]