Density-functional theory for classical fluids and solids

Ebner, C and Krishnamurthy, HR and Pandit, Rahul (1991) Density-functional theory for classical fluids and solids. In: Physical Review A, 43 (8). pp. 4355-4364.

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Abstract

We formulate a density-functional theory that is capable of describing simultaneously the solid, liquid, and gas phases of a simple classical material. The formalism can be reduced to the Ebner-Saam-Stroud theory for the liquid-gas case and to a generalized version of the Ramakrishnan-Youssouff theory for the liquid-solid case. The theory requires as input the direct correlation functions of a uniform fluid. As an example we apply the formalism to the calculation of the phase diagram of a system with Lennard-Jones intermolecular interactions. We obtain the correlation functions from a closure scheme proposed by Zerah and Hansen [J. Chem. Phys. 84, 2336 (1986)]. The calculated density-temperature phase diagram compares favorably with those obtained from numerical simulations of the same model system. We also compute the equations of state in the solid and fluid phases.

Item Type:	Journal Article
Publication:	Physical Review A
Publisher:	American Physical Society
Additional Information:	Copyright for this article belongs to American Physical Society
Department/Centre:	Division of Physical & Mathematical Sciences > Physics
Date Deposited:	26 Jul 2004
Last Modified:	19 Sep 2010 04:14
URI:	http://eprints.iisc.ac.in/id/eprint/1164

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