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

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

The structure of the molten LiF-ZrF system up to 50 mol% ZrF 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] $^{2-}$ , [ZrF] $^{3-}$ , and [ZrF] $^{4-}$ , in the melt.

Language	:	English
Journal	:	Journal of Physical Chemistry B
Volume	:	114
Number	:	19
Pages	:	p.6472 - 6479
Publication Year/Month	:	2010/05
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Paper URL	:	https://doi.org/10.1021/jp912195j
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Keywords	:	no keyword
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Registration No. : AA20120865
JAEA Abstracts No. :
Paper Submission No. : 11923

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