Transport Properties in Liquid AuCs Alloy

Abstract

The molecular dynamics simulations are carried out in a liquid AuCs alloy. The electrical conductivities are obtained by using the equilibrium and non-equilibrium molecular dynamics methods, and these results agree well with experimental conductivities. The deviation from the Nernst-Einstein relation Δ is also derived by equilibrium molecular dynamics, using the partial conductivities σ⁺ and σ^-, and the self diffusion coefficients D⁺ and D^- of cations and anions, respectively. The obtained value of Δ is negative as that of molten AgI, potassium iodine and rubidium halides, which is related to the cross-correlation of ionic motion.