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Journal Articles

In situ experimental evidence for a nonmonotonous structural evolution with composition in the molten LiF-ZrF$$_4$$ system

Pauvert, O.*; Zanghi, D.*; Salanne, M.*; Simon, C.*; Rakhamatullin, A.*; Matsuura, Haruaki*; Okamoto, Yoshihiro; Vivet, F.*; Bessada, C.*

Journal of Physical Chemistry B, 114(19), p.6472 - 6479, 2010/05

https://doi.org/10.1021/jp912195j
 Times Cited Count：60 Percentile：79.38(Chemistry, Physical)

The structure of the molten LiF-ZrF$$_4$$ system up to 50 mol% ZrF$$_4$$ was investigated by combining high-temperature nuclear magnetic resonance (NMR) and extended X-ray absorption fine structure (EXAFS) experiments with molecular dynamics (MD) calculations. $$^{91}$$Zr high-temperature NMR experiments give an average coordination of 7 for the zirconium ion on all domains of composition. MD simulations, in agreement with EXAFS experiments at the K-edge of Zr, provide evidence for the coexistence of three different Zr-based complexes, [ZrF$$_6$$]$$^{2-}$$, [ZrF$$_7$$]$$^{3-}$$, and [ZrF$$_8$$]$$^{4-}$$, in the melt.

Oral presentation

Structural analysis of molten TbF$$_3$$-LiF

Numakura, Masahiko*; Bessada, C.*; Ory, S.*; Rakhamatullin, A.*; Akatsuka, Hiroshi*; Nezu, Atsushi*; Yaita, Tsuyoshi; Okamoto, Yoshihiro; Shiwaku, Hideaki; Matsuura, Haruaki*

no journal, , 

To investigate the local structure of molten TbF$$_3$$ - LiF (x[TbF$$_3$$ = 0.2), X-ray absorption fine structure technique (XAFS) was applied using by BL11XU in SPring-8. By several analyses, e.g. X-ray diffraction and differential scanning calorimetry, it had been confirmed that TbF$$_{3}$$ and boron nitride reacted at less than 1073 K even under helium gas flow environment, thus, we focused on the spectrum obtained below 1073 K. According to the curve fitting, the interionic distance obtained from the data of heating between 933 K and 1013 K was shorter than solid state. It would be surely molten state of TbF$$_3$$ - LiF (x[TbF$$_3$$] = 0.2), since the value of distance obtained, i.e. 2.26${AA}$ corresponds to the sum of ionic radii of Tb$$^{3+}$$ and F$$^-$$.

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