期刊
JOURNAL OF CHEMICAL PHYSICS
卷 136, 期 7, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3678214
关键词
free energy; Lennard-Jones potential; molecular dynamics method; nucleation; supercooling; surface energy
资金
- Presidium of the Russian Academy of Sciences [2]
- Russian Foundation for Basic Research [09-08-00176]
- UB RAS
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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