Pair correlations in classical crystals: The shortest-graph method

Abstract

The shortest-graph method is applied to calculate the pair correlation functions of crystals. The method is based on the representation of individual correlation peaks by the Gaussian functions, summed along the shortest graph connecting the two given points. The analytical expressions for the Gaussian parameters are derived for two- and three-dimensional crystals. The obtained results are compared with the pair correlation functions deduced from the molecular dynamics simulations of Yukawa, inverse-power law, Weeks-Chandler-Andersen, and Lennard-Jones crystals. By calculating the Helmholtz free energy, it is shown that the method is particularly accurate for soft interparticle interactions and for low temperatures, i.e., when the anharmonicity effects are insignificant. The accuracy of the method is further demonstrated by deriving the solid-solid transition line for Yukawa crystals, and the compressibility for inverse-power law crystals.