Institute of Thermal Physics, Ural Branch of the Russian Academy of Sciences, 106, Amundsen Street, Ekaterinburg 620016, Russia.
J Chem Phys. 2012 Feb 21;136(7):074510. doi: 10.1063/1.3678214.
We present the results of molecular dynamics simulation of crystal nucleation in a supercooled Lennard-Jones liquid. Temperature and baric dependences of the nucleation rate, the Zeldovich factor, nucleus size diffusion coefficient, the radius, and the pressure in a critical crystal nucleus are defined in computer simulation. The data obtained have been used in the framework of classical nucleation theory to calculate the effective surface energy of crystal nuclei γ(e). It is shown that the value of γ(e) at T = const exceeds the value of the interfacial free energy at a flat crystal-liquid interface γ(∞) and γ(e) < γ(∞) at p = const.
我们呈现了在过冷 Lennard-Jones 液体中晶体成核的分子动力学模拟结果。在计算机模拟中定义了成核速率、Zeldovich 因子、核大小扩散系数、临界晶核的半径和压力的温度和压强依赖性。在经典成核理论的框架内，我们使用所获得的数据来计算晶体核的有效表面能 γ(e)。结果表明，在 T = const 时，γ(e)的值超过了在平坦晶体-液体界面上的界面自由能 γ(∞)的值，并且在 p = const 时，γ(e) < γ(∞)。
