A previous study showed according to Monte Carlo (MC) simulations that nucleation in the hard-sphere system is suppressed by an increase of the interface free energy with deviation from equilibrium. Based on this, an attempt was made to demonstrate that considering a diffuse crystal-liquid interface in computer simulations, the increase of the interface free energy with increasing driving force for crystallization can be recovered. By using two models, Grànàsy's phenomenological diffuse interface theory and a density functional theory that relies on the type of Ginzburg-Landau expansion for fcc nucleation, it was found that the predictions in the high-density limit depend on the choice of model.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry