Pairwise interaction and atomic structure in liquid gold

NE Dubinin and RE Ryltsev, RUSSIAN CHEMICAL BULLETIN, 73, 3190-3195 (2024).

DOI: 10.1007/s11172-024-4434-0

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.

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