Fundamental-measure density functional theory study of the crystal-melt interface of the hard sphere system.
Two versions of the fundamental measure density functionals together with a new interfacial density profile parametrization were used to study the hard-sphere crystal-melt interface in the framework of the fundamental measure density functional theory. The equilibrium interfacial density profiles and interfacial free energies were found as a result of minimization of grand canonical potential of system with respect to parameters of density profile. We found that the average interfacial free energy is about 0.78, which is in reasonable agreement with simulation results.
Warshavsky
Vadim B
VB
Ames Laboratory and Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
Song
Xueyu
X