金属Cu液固转变及晶体生长的分子动力学模拟

采用分子动力学模拟研究了液态Ｃｕ在不同冷却速度下的凝固特点，模拟采用ＥＡＭ作用势，计算了不同温度，不同冷却速度下Ｃｕ的偶相关函数，结果表明ＥＡＭ作用势能很好地描述液态Ｃｕ的结构特征，当冷却速度较快时，液Ｃｕ形成非晶；当冷却速度较慢时，液Ｃｕ形成晶体，分析了不同冷却速度下体系的相变热力学及相变动力学过程，最后采用液固两层构型法，描述了Ｃｕ晶体的生长过程。

Liquid-Solid Transition and Crystal Growth of Metal Cu by Molecular Dynamics Simulation

The solidification process of Cu melts has been performed at constant temperature and constant pressure by mean of molecular dynamic simulation technique. EAM(embedded- atom method) potential functions have been adopted to describe the atomic interaction. The pair correlation functions of liquid Cu at different cooling rate and temperature have been used to reveal the structural features of liquid, super- cooled liquid, glass state and crystal. The results indicate that the EAM potential function can well describe liquid- solid transition of Cu,the Cu melts become the glass state during relatively high cooling rate;and crystallize out during relatively low cooling rate.The structure transition of Cu in the cooling process has been analyzed through thermodynamics and kinetics. And the crystal growth of Cu has been observed by using crystal- liquid configuration method.