Structure and transport properties in liquid gold cesium alloy by computer simulations

Abstract Molecular dynamics and reverse Monte Carlo simulations are performed to investigate the three dimensional structure of liquid AuCs alloys. Tosi–Fumi type potentials are used for the molecular dynamics (MD) simulation. The pair distribution functions obtained from these two methods are quite similar. Bond angle correlations and distributions of nearest neighbor atoms show that the short range atomic configuration of the liquid alloy is basically a CsCl structure. The electrical conductivities are also obtained by using the non-equilibrium MD method, and these results agree well with the experimental conductivities. The deviation from the Nernst–Einstein relation is derived, using the estimated self-diffusion coefficients obtained by equilibrium MD.