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.
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|
|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|
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