一种计算原子势函数的方法

A Computational Method for Interatomic Potential Function

对固体材料中原子间的简单相互作用函数Ｕ（ｒ）＝提出了一种计算方法．对立方晶系固体材料，使用实验测得的弹性系数Ｃ１１、Ｃ１２和Ｃ４４及体弹性模量Ｋ的实验测定值，通过网格求极值的方法，进行了计算机模拟．用该法计算出的势函数参量ｍ，ｎ，ａ，ｂ与其它方法估计结果基本一致．

A computational method is presented for simple interatomic potential function of solid materials in this paper. Based on experimental value on elastic constants C11,C12, C14 and bulk elastic modulus K of three species cubic crystal materials α-Fe, Ta,V,constant m, n, a, b of potential function u(r) = is computed with network, lattic method. This method was proved effectively by computer simulation.