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Calculations of free energies in liquid and solid phases: fundamental measure density-functional approach

Warshavsky, V.B.; Song, X.

Physical Review. E Statistical Nonlinear and Soft Matter Physics 69(6 Pt 1): 061113

2004

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.

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