A reverse Monte Carlo study of molten lithium carbonate |
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| Affiliation: | 1. State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan 430070, PR China;2. School of Material Science and Engineering, Wuhan University of Technology, Wuhan 430070, PR China |
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| 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, NLi-C = 3.8, NO-Li = 2.4, NLi-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. |
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