Fe-Ni合金中相能量的修正嵌入原子法计算  

Calculation of the Phase Energy in Fe-Ni Alloy with Modified Embedded Atom Method

作　　者：孟庆平[1] 刘奇正[1] 戎咏华[1] 徐祖耀[1] 

机构地区：[1]上海交通大学材料科学与工程学院,上海200030

出　　处：《上海交通大学学报》2002年第1期17-20,共4页Journal of Shanghai Jiaotong University

基　　金：国家自然科学基金资助项目 ( 5 999710 2 9)

摘　　要：运用修正嵌入原子法 (MEAM)系统地研究了 Fe- Ni合金中 ,面心立方和体心立方两种结构的有序相和无序相能量 .在用 MEAM计算无序相能量时 ,引入原子占据某一阵点的几率与成分的等同关系 .计算结果表明 ,α(bcc)和γ(fcc)两种无序相在 3 4 7°C时平衡原子分数分别为 8.6 % Ni和 3 1 .5 % Ni,与相图基本符合 .基于 3种有序相的能量计算 ,可预期 Fe Ni3 最稳定 ,Fe Ni次之 ,而Fe3 Ni最不稳定 。The modified embedded atom method (MEAM) was used to systematically study the order and disorder phases with fcc or bcc structure in Fe Ni alloys, in which the relationship between the content of Ni and the probability for an atom occupying a lattice point was introduced to compute the energies of disorder phases. The calculated results indicate that the equilibrium concentrations of the two disorder phases, α (bcc) and γ (fcc), are 8.6%Ni and 31.5%Ni at 347°C respectively, which is basically coincident with the Fe Ni phase diagram. Based on the calculation of the energies of three order phases, it is expected that FeNi 3 should exist in the most stable state, the following is FeNi and the last is Fe 3Ni. Their stability agrees with the experimental results reported in literatures.

关 键 词：FE-NI合金 能量 修正嵌入原子法 计算 有序相 无序相 铁-镍合金 

分 类 号：TG146.15[一般工业技术—材料科学与工程] TG111.5[金属学及工艺—金属材料]