Structure and Ionic Diffusion in Molten NaI, RbI, and NaI-RbI mixture

Abstract

!" " Static structure factors of molten NaI, RbI, and their mixture of (RbI) 0.3 (NaI) 0.7 are measured up to high-Q region by using the high-energy Xray diffraction technique. Moreover, molecular dynamics (MD) simulations are carried out, and the simulation results well reproduce the diffraction data. The partial structure factors, partial pair distribution functions, and ionic diffusion coefficients calculated by the MD simulations are reported in detail. The mixing effects of cations on the structure and ionic diffusion are also discussed.