用FS多体势模型模拟金属铜的冷却过程

The molecular dynamics simulation of cooled liquid Cu by FS potential model

采用常温、常压分子动力学模拟方法模拟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液态Cu的凝固行为。模拟结果很好地重现了实验值。模拟中原子间作用势采用FS势 ,结构分析采用双体分布函数、对分析技术、内能、均方位移等方法 ,得到了原子体系微观结构组态变化的重要信息 ,并利用能量分析的方法对体系微观结构的变化进行了说明。

The cooling process of liquid Cu system consisted of 500 atoms controlled by period boundary condition has been simulated at the different cooling rate. The result of this simulation is perfect to the experiment. The FS potential, pair correlation function, mean square displacement, bond pair index method etc. has been used. The microstructure and transfer mechanism of this system has been obtained. At the same time, the information has been discussed from the eye of the variation of energy. In the end, it is indicated that the model of FS potential is the same with the complicated out of order system, and it worked very well to the solidification process of liquid metal Cu.