Pairwise interaction and atomic structure in liquid gold

Abstract

Structural characteristics of liquid Au were investigated at 1423 K within the framework of molecular dynamics (MD) simulations employing the effective Wills-Harrison (WH) pair interaction. The WH model was used in its modified version that takes into account off-diagonal (by magnetic quantum number) d—d electron couplings between neighboring atoms and is characterized by the probability of realizing all 25 possible d—d couplings between two atoms in the metal. The local Bretonnet—Silbert (BS) model pseudopotential was used to calculate the s electron contribution to the pair interaction. Results acquired for the structure factor and the pair correlation function are in a good agreement with both the experimental data and the results of ab initio MD simulations. The best agreement was observed in the case of zero d electron contribution to the pair interaction, i.e. when the pair WH potential is reduced to the pair BS potential.