氯化钾团簇的成核和重结晶的分子动力学模拟

Molecular Dynamics Simulation of Nucleation and Recrystalization of KCl Clusters

利用Born—Mayer—Huggins势函数对（KCl）256、（KCl）500和（KCl）864团簇的成核和重结晶进行了分子动力学（MD）模拟．根据MD模拟结果和经典成核理论估算和讨论了KCl团簇的熔化温度、熔化焓、平均离子扩散系数、成核速率、固液界面自由能和临界核大小．另一方面，在MD模拟中，观察到了（KCl）864的热退火过程中的固态重结晶，并获得了250～400K温度范围内（KCl）864团簇重结晶的成核速率．

Molecular dynamics （MD） simulations are carried out on the nucleation and recrystallization of （KCl）256, （KCl） 500, and （KCl）864clusters with Born-Mayer-Huggins interaction potential. The melting temperatures, heats of fusion, average ionic diffusion coefficients, nucleation rates, solid-liquid interfaeial free energies, and critical nucleus sizes are estimated and discussed based on the results of MD simulations and classical nucleation theory. On the other hand, solid state reerystallization from twin crystal （KCl）864cluster is observed during the thermal annealing process in MD simulations. The nucleation rates of recrystallization of （KCl）864 are derived within 250 -400 K.