Freezing of simple systems using density functional theory

A. De Kuijper*, W. L. Vos, J. L. Barrat, J. P. Hansen, J. A. Schouten

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

51 Citations (Scopus)
17 Downloads (Pure)

Abstract

Density functional theory (DFT) has been applied to the study of the fluid-solid transition in systems with realistic potentials (soft cores and attractive forces): the purely repulsive WCA Lennard-Jones reference potential (LJT), the full Lennard-Jones potential (LJ) and the exponential-6 potential appropriate for helium and hydrogen. Three different DFT formalisms were used: the formulation of Haymet and Oxtoby (HO) and the new theories of Denton and Ashcroft (MWDA) and of Baus (MELA). The results for the melting pressure are compared with recent simulation and experimental data. The results of the HO version are always too high, the deviation increasing when going from the repulsive Lennard-Jones to the exponential-6 potential of H2. The MWDA gives too low results for the repulsive Lennard-Jones potential. At low temperatures, it fails for the full LJ potential while at high temperatures it is in good agreement. Including the attraction as a mean-field correction gives good results also for low temperatures. The MWDA results are too high for the exponential-6 potentials. The MELA fails completely for the LJT potential and the hydrogen exponential-6 potential, since it does not give a stable solid phase.

Original languageEnglish
Pages (from-to)5187-5193
Number of pages7
JournalThe Journal of Chemical Physics
Volume93
Issue number7
DOIs
Publication statusPublished - 1 Jan 1990
Externally publishedYes

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