Fundamental measure density functional theory studies on the freezing of binary hard-sphere and Lennard-Jones mixtures.
Free energies and correlation functions of liquid and solid hard-sphere (HS) mixtures are calculated using the fundamental measure density functional theory. Using the thermodynamic perturbation theory the free energies of solid and liquid Lennard-Jones (LJ) mixtures are obtained from correlation functions of HS systems within a single theoretical approach. The resulting azeotrope- and spindle-type solid-liquid phase diagrams of HS and LJ binary mixtures are in good agreement with the corresponding ones from computer simulations.
Warshavsky
Vadim B
VB
Ames Laboratory and Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
Song
Xueyu
X