Crystal nucleation and the solid-liquid interfacial free energy

被引：53
|
作者：
Baidakov, Vladimir G. [1 ]
Tipeev, Azat O. [1 ]
机构：
[1] Russian Acad Sci, Ural Branch, Inst Thermal Phys, Ekaterinburg 620016, Russia
来源：
JOURNAL OF CHEMICAL PHYSICS | 2012年 / 136卷 / 07期
基金：
俄罗斯基础研究基金会;
关键词：
free energy; Lennard-Jones potential; molecular dynamics method; nucleation; supercooling; surface energy; PREDICTION; DYNAMICS; KINETICS;
D O I：
10.1063/1.3678214
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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 gamma(e). It is shown that the value of gamma(e) at T = const exceeds the value of the interfacial free energy at a flat crystal-liquid interface gamma(infinity) and gamma(e) < gamma(infinity) at p = const. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3678214]
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页数：9
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