Crystal nucleation and the solid-liquid interfacial free energy

VG Baidakov and AO Tipeev, JOURNAL OF CHEMICAL PHYSICS, 136, 074510 (2012).

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 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.

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