摘要
采用常温、常压分子动力学模拟方法和FS(Finnis Sinclair)势 ,研究了在周期性边界条件下由 5 0 0个原子构成的液态Cu模型系统的凝固过程 ,考察了不同降温速率下Cu的凝固行为 ,得到了不同温度、不同冷却速率下Cu的双体分布函数 ;采用HA键型指数法统计了各种小原子团在不同温度下所占比例 ,采用键取向序分析了体系降温全过程的局域取向对称性 ,得到原子体系微观结构组态变化的重要信息 ;最后 ,利用能量分析的方法对体系微观结构的变化进行了说明 ,给出了液态Cu冷凝过程中微观结构转变的重要信息 .
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 constant temperature , 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.
基金
ProjectsupportedbytheNationalNaturalScienceFoundationofChina (2 0 13 3 0 2 0 )
