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Density-Functional Thermodynamic Perturbation Theory of Lennard-Jones Solids

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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/ε ≤ 10.

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Authors and Affiliations

  1. Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA, 02139

    Agathagelos Kyrlidis & Robert A. Brown

Authors
  1. Agathagelos Kyrlidis
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  2. Robert A. Brown
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Kyrlidis, A., Brown, R.A. Density-Functional Thermodynamic Perturbation Theory of Lennard-Jones Solids. MRS Online Proceedings Library 278, 21–25 (1992). https://doi.org/10.1557/PROC-278-21

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  • DOI: https://doi.org/10.1557/PROC-278-21

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