Equation of state of the hard-sphere solid: The modified weighted-density approximation with a static solid reference state

摘要

We have investigated the high-density hard-sphere solid through density-functional theory by applying our recent formulation of the modified weighted-density approximation (MWDA) with a static solid reference state. Our model utilizes both information about the fluid state, modeled by the Percus-Yevick approximation, as well as physical insight into the static solid. We find very good agreement with computer simulation data for the equation of state, as well as for the ideal and excess components of the pressure, and are able to improve the results from the original MWDA model over a wide range of packing fractions. The degree of particle localization and the value of the Lindemann parameter for the high-density hard sphere solid are also improved over the original MWDA theory. Finally, we comment on the result that the excess pressure is negative for most packing fractions, suggesting possible physical means for this observation. [References: 22]