Abstract
ABSTRACT In this paper, we investigate the structure of FLiNaK–LaF3 melt with small addition of Li2O through the theoretical approach combining ab initio molecular dynamics and simulation of the isolated structural units. The structure of the melt was studied in detail by calculation of radial distribution functions along with coordination numbers and radii. We found that oxyfluoride intermediate-range structure is formed in the melt. Our observations support the suggestions of other authors on formation of intermediate-range structures in fluoride melts containing metal oxides. Given structure shows long lifetime, the consideration of the isolated specie is valuable. We performed a simulation of ‘gas-phase’ [O2La4Fn] structure in order to calculate its Raman spectrum. It was found that the spectrum of the isolated structure agree in semi-quantitative manner with the vibrational density of states of the oxygen ions in the melt.
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