Citation: Wang Li, Bian Xiu-Fang, Li Hui. Liquid-Solid Transition and Crystal Growth of Metal Cu by Molecular Dynamics Simulation[J]. Acta Physico-Chimica Sinica, 2000, 16(09): 825-829. doi: 10.3866/PKU.WHXB20000912
金属Cu液固转变及晶体生长的分子动力学模拟
English
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.
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