蒙特卡洛模拟金属Ag的饱和蒸汽压

Monte-Carlo simulation of saturated vapor pressure of silver

采用金属银的嵌入原子模型(EAM),利用蒙特卡洛方法(MC)方法,在正则系综(NVT)系综下,计算了银从1 700K到2 300K的饱和蒸气压,并和实验所测得的蒸汽压计算公式进行了对比.计算结果表明所有温度下的模拟结果与实验测量的饱和蒸汽压误差均在30%以内,验证了EAM势能可以定性符合银的饱和蒸气压,也证明了银的EAM模型可以拓展到气态的模拟.

By means of embedded atom method（EAM） combined with the Monte Carlo and molecular dynamics simulation in the canonical ensemble （NVT）, saturated vapor pressure of silver was calculated from 1 700 K to 2 300 K, and the simulation results and vapor pressure calculation formula were compared. Results showed that the minimum error presented of 1 700 K. The error between simulation and the experimental results of all the temperature were within 30 %. The EAM potential was verified to be able to accurately describe the liquid silver, saturated vapor pressure, which also deminstrated that the EAM model was able to be extended to the gaseous simulation from liquid simu- lation.