Chemistry, CENTERS AND INSTITUTES
Journal or Book Title
Physical Review E
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.
American Physical Society
Warshavsky, Vadim B. and Song, Xueyu, "Calculations of Free Energies in Liquid and Solid Phases: Fundamental Measure Density-Functional Approach" (2004). Ames Laboratory Publications. 370.