A reverse Monte Carlo study of molten lithium carbonate

Abstract

Total structure factors from neutron diffraction (ND) and X-ray diffraction (XRD) measurements on molten lithium carbonate have been analyzed by the reverse Monte Carlo (RMC) modeling technique to generate a three-dimensional structural model of the melt. The calculated pair distribution functions were different from a previous result obtained by molecular dynamics (MD) simulation while the coordination numbers, N_Li-C = 3.8, N_O-Li = 2.4, N_Li-O = 3.7, were in agreement with those obtained from X-ray diffraction. Viewing the CO₃²⁻ ion as a plane triangle, the most probable site for the Li cation is found to be a corner site.