时间步长对铜平衡熔点模拟计算结果的影响  

Influence of time step on the calculated melting point of Cu

作　　者：张远政[1] 倪晓东[1] 范韶蓉[1] 

机构地区：[1]北京科技大学应用科学学院,北京100083

出　　处：《北京科技大学学报》2006年第6期551-553,共3页Journal of University of Science and Technology Beijing

基　　金：国家自然科学基金资助项目(No.50472092)

摘　　要：采用二分搜索等温等压分子动力学方法和EAM(embeddedatommethod)势,对单质铜的平衡熔点进行计算,研究了不同时间步长对模拟计算结果的影响.结果表明:时间步长越小,熔点计算结果越接近实验值;当时间步长小于0·05fs后,进一步减小时间步长,熔点计算结果在计算精度范围内没有变化.Using temperature optimization process and embedded atom method （EAM）, the equilibrium melting point of Cu was calculated under the constant-temperature and pressure molecular dynamics. The influence of time step on the calculated results was also studied. The simulation shows that the shorter the time step is, the smaller the difference between the calculated melting point and the experimental is. When the time step is below 0.05 fs, the decreasing of time step has no effect on the calculated melting point in the range of calculation precision.

关 键 词：平衡熔点 时间步长 分子动力学 EAM势 

分 类 号：TG146.11[一般工业技术—材料科学与工程]