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.
Highlights
Both experimental and theoretical approaches are important to investigate the physical properties of the liquid materials including molten salts
We report S(Q) for molten NaI, RbI measured by high energy X-ray diffraction (HEXRD) technique up to Q = 15 Å-1
We carry out the molecular dynamics (MD) simulation to compare with the experimental data with the simple model and parameters suggested by Ciccotti et al [3], and the information on the partial structures and ionic transport properties are obtained
Summary
Both experimental and theoretical approaches are important to investigate the physical properties of the liquid materials including molten salts. The S(Q) for the mixture melt of (RbI)0.3(NaI)0.7 is obtained by HEXRD experiment and MD simulation to investigate the mixture effects of different cation on the structure and ionic transport. The first, second and third peaks for molten NaI are observed at around Q = 1.5, 2.9 and 4.5 Å-1, respectively.
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