Structural analyses of molten thorium fluoride in alkali and alkaline-earth fluorides were 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 focussing on the first coordination sphere of the thorium cation by MD. That is, the values of the Debye–Waller factor and C3 cumulant can be used for identification of ‘how stabilised is the local structure around Th4+’. It is conjectured that the local structure around thorium depends on not only the balance of the coulombic interaction between Th4+-F− and the solvent cation F− but also the atomic number density of F−. This variation of local structure around thorium by the addition of calcium fluoride would be also applicable to control the electrochemical condition of the melt in order to develop a novel process of pyrochemistry.
各種検索
サポート
ヘルプ