Molecular Dynamics Simulations of the Variation of Structure and Energy in the Solidification of Liquid Cu
- Received Date: 2003-03-11
- Cu，Liquid metal，Molecular dynamics simulation，FS potential，Pair correlation function /
Abstract: During the hot-dip process of Cu on the surface of the steel，it involves the solidification from liquid to coating. The cooling rate has great influence on the microstructure and the performance. By means of constanttemperature，constant-pressure molecular dynamics simulation technique，the solidification process of the liquid model system made of 500 Cu particles has been studied with the period boundary condition. With the pairs analysis technology and the bond orientational order method，the difference of the structure and energy of the liquid Cu model system between different cooling velocities has been compared. The significant information of microcosmic structural transformation in the solidification process of liquid Cu system has been obtained. The calculation results show that the Finnis-Sinclair（FS）potential works very well in the solidification process of Cu. Cooling slowly the crystal copper layer can be obtained. Cooling quickly the amorphous copper layer can be obtained.
|Citation:||Wei Yunhe, Zhang Changqiao, Ma Xiaolong, Zhang Guoyu, Hou Qi, Wang Hongchen, Sun Yuansheng. Molecular Dynamics Simulations of the Variation of Structure and Energy in the Solidification of Liquid Cu[J]. Chinese Journal of Chemical Physics , 2004, 17(4): 443-448. doi: 10.1088/1674-0068/17/4/443-448|