Calculations of free energies in liquid and solid phases: fundamental measure density-functional approach.
In this paper, a theoretical description of the free energies and correlation functions of hard-sphere (HS) liquid and solid phases is developed using fundamental measure density-functional theory. Within the framework of Weeks-Chandler-Andersen perturbation theory, free energies of liquid and solid phases with many interaction potentials can be obtained from these characteristics of the HS system within a single theoretical description. An application to the Lennard-Jones system yields liquid-solid coexistence results in good agreement with the ones from simulations.
Warshavsky
Vadim B
VB
Ames Laboratory and Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
Song
Xueyu
X