Article ID Journal Published Year Pages File Type
202134 Fluid Phase Equilibria 2014 8 Pages PDF
Abstract

•A new effective quantum potential has been used for solid neon.•The EOS, elastic constants, and melting curve of neon simulated at high pressures.•Our new potential improves the prediction of the classical two-body results.•Our results are in better agreement with experiment than many other models.

We have calculated the equation of state, elastic constants, and melting curve of solid neon using a two-body Hartree–Fock dispersion (HFD)-like potential from molecular dynamics simulation at high pressures. To take many-body forces into account, a new simple and accurate empirical expression has been used with the HFD-like potential without requiring an expensive three-body calculation. Quantum corrections have been considered using the Feynman–Hibbs (FH) approach for solid neon. The results indicate that our effective HFD-like potential including quantum corrections improves the prediction of the classical two-body results to get better agreement with experiment than many other models.

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Physical Sciences and Engineering Chemical Engineering Chemical Engineering (General)
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