金属铜升温熔化过程的分子动力学模拟

采用分子动力学方法模拟了金属铜的升温熔化过程.原子间作用势采用FS (Finnis-Sinclair)势，结构分析采用双体分布函数(PCF)、均方位移(MSD)等方法.计算结果表明,在连续升温过程中，金属铜在1444 K熔化，在该熔化点的扩散系数为4.31×10－9 m2•s－1.上述结论与实验值相当接近，并且比之采用EAM镶嵌原子势所作模拟得到的结果更佳，说明FS势可以用来处理象液铜这样较复杂的无序体系.本文指出了升温速率在金属熔化过程中所起的作用.

Molecular Dynamics Simulations of the Heating and Melting Processes of Metal Cu

A Series of simulations of the heating and melting processes of metal Cu have been carried out by means of the constant-temperature, constant-pressure molecular dynamics simulation technique. The Finnis-Sinclair (FS) potential was used to describe the inter-atomic interactions in the simulation. To reveal the structural evolution of Cu during the melting process, the pair correlation function, mean square displacement, etc. were calculated. It is shown that metal Cu melts at 1 444 K during the heating process, and its diffusion constant is about 4.31×10－9 m2•s－1 at this melting point. These results are in better line with experiment than those of simulations using the embedded-atom method, which indicates that the FS potential is suitable for disordered systems such as liquid Cu. The heating rate turns out to be very important during the heating processes.