Density-functional theory for classical fluids and solids

Ebner, C. ; Krishnamurthy, H. R. ; Pandit, Rahul (1991) Density-functional theory for classical fluids and solids Physical Review A, 43 (8). pp. 4355-4364. ISSN 1050-2947

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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:Article
Source:Copyright of this article belongs to American Physical Society.
ID Code:17631
Deposited On:16 Nov 2010 12:57
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