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Density-Functional Thermodynamic Perturbation Theory of Lennard-Jones Solids

Published online by Cambridge University Press:  26 February 2011

Agathagelos Kyrlidis  and
Robert A. Brown
Agathagelos Kyrlidis
Affiliation:
Massachusetts Institute of Technology, Department of Chemical Engineering, Cambridge, MA 02139
Robert A. Brown
Affiliation:
Massachusetts Institute of Technology, Department of Chemical Engineering, Cambridge, MA 02139
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Abstract

The thermodynamics of a fcc hard spheres solid is accurately described by recent density-functional approximations. This state is used as a reference in a thermodynamic perturbation analysis for a density-functional theory of Lennard-Jones solids. The free energy functional incorporates liquid state structural information and a density dependent potential decomposition for the Lennard-Jones interatomic potential. The computed free energies of the solids compare very well with the predictions of atonlistic simulations. Solid-liquid coexistence is predicted consistently to within 15% of results of Monte Carlo simulations, over the temperature range 0.75 ≤ kT/c ε ≤ 10.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 278: Symposium W – Computational Methods in Materials Science , 1992 , 21
Copyright
Copyright © Materials Research Society 1992

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