贵金属Au宏观物性的分子动力学模拟计算

Molecular dynamics calculation of macroscopic properties for precious metal Au

用分子动力学方法对贵金属Au进行宏观物性的模拟计算,模拟采用Johnson提出的原子相互作用势及嵌入原子模型参数的计算方案,得到了贵金属Au的嵌入原子模型参数,用该模型计算了Au的体积模量、剪切模量、弹性常数及低指数晶面的表面能.结果表明,计算值与实验值符合的比较好.

The macroscopic properties are calculated by the means of molecular dynamics simulation technique. The embedded-atom method parameters of Au has been obtained by using the interatomic potential and procedure of determining the EAM parameters presented by Johnson. The model was used to calculate the bulk modulus, shear modulus, elastic properties and low-index surface energy of Au. The calculated results are in good agreement with experiments available.