Local Structural Analyses of Molten Thorium Fluoride in Mono- and Divalent Cationic Fluorides

M. Numakura, N. Sato, C. Bessada, A. Nezu, H. Akatsuka, H. Matsuura

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

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.

Original languageEnglish
Title of host publicationMolten Salts Chemistry and Technology
PublisherWiley-Blackwell
Pages459-466
Number of pages8
Volume9781118448731
ISBN (Electronic)9781118448847
ISBN (Print)9781118448731
DOIs
Publication statusPublished - 2014 Jun 23

Keywords

  • Divalent cationic fluoride
  • Local structural analyses
  • Molten thorium fluoride
  • Monovalent cationic fluoride

ASJC Scopus subject areas

  • Chemistry(all)

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    Numakura, M., Sato, N., Bessada, C., Nezu, A., Akatsuka, H., & Matsuura, H. (2014). Local Structural Analyses of Molten Thorium Fluoride in Mono- and Divalent Cationic Fluorides. In Molten Salts Chemistry and Technology (Vol. 9781118448731, pp. 459-466). Wiley-Blackwell. https://doi.org/10.1002/9781118448847.ch6g