Conditions Extrêmes et Matériaux : Haute Température et Irradiation

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M.Numakura, N.Sato, C.Bessada, A.Nezu, H.Akatsuka, H.Matsuura, 'Local Structural Analyses of Molten Thorium Fluoride in Mono- and Divalent Cationic Fluorides', Proceeding of the 9th International Conference on Molten Salts Chemistry and Technology (2011)

Structural analyses of molten thorium fluoride in alkali and alkaline – earth fluorides have been performed by extended X-ray absorption fine structure spectroscopy and molecular dynamics simulation. The Debye - Waller factor and C3 cumulant parameter derived from EXAFS depending on the cationic species and composition of mixtures were found to be well related to the tendency of distribution of coordination number and the diminish rate of the cage correlation factor focusing on 1st coordination sphere of thorium cation by the MD. That is, the values of Debye - Waller factor and C3 cumulant can be used for identification of ’how stablised the local structure around Th4+”. It is conjectured that the local structure around thorium depends on not only the balance of coulombic interaction between Th4+ - F– and solvent cation - F– but also atomic number density of F–. This variation of local structure around thorium by addition of calcium fluoride would be also applicable to control electrochemical condition of the melt in order to develop novel process of pyrochemistry.