【摘要】 分子动力学模拟测得熔融 (RbCl) 10 8离子簇在 30 0K至 6 0 0K温度时凝固的成核速率大于 10 35m-3s-1。用均相成核的经典理论加以分析 ,估算得氯化铷离子簇的固液界面自由能σsl∝T1 4 ;用Gr偄ｎ偄ｓｙ提出的扩散界面理论加以分析 ,估算得扩散界面厚度约为 0 195nm ,σsl∝T0 97。 2个理论在实验温度范围内没有明显差别 ,且均能较好地重现分子动力学模拟的结果 ,但预测的较高温度下的成核速率有比较显著区别 ,因此进一步地研究将有助于鉴别它们更多还原

【Abstract】 The nucleation rates exceeding 10 35 m -3 s -1 were determined in molecular dynamics simulations at 300K to 600K for the freezing of molten (RbCl) 108 clusters. The estimated solid liquid interfacial free energy was expressed as σ sl ∝ T 1 4 in terms of the classical theory of homogeneous nucleation. The estimated diffuse interface thickness was about 0 195nm, interfacial free energy σ sl ∝ T 0 97 , in terms of the diffuse interface theory of Gránásy. No obvious difference was found between the two theories and both of them succeeded in reproducing nucleation rates in the temperature range of simulations. Studies to higher temperature ranges will be helpful in judging these two theories because the difference in predicted nucleation rate from them becomes clearer.更多还原