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Journal Articles

Ion specific effects on the structure of molten AF-ZrF$$_4$$ systems (A$$^+$$ = Li$$^+$$, Na$$^+$$, and K$$^+$$)

Pauvert, O.*; Salanne, M.*; Zanghi, D.*; Simon, C.*; Reguer, S.*; Thiaudi$`e$re, D.*; Okamoto, Yoshihiro; Matsuura, Haruaki*; Bessada, C.*

Journal of Physical Chemistry B, 115(29), p.9160 - 9167, 2011/07

 Times Cited Count:62 Percentile:81.96(Chemistry, Physical)

The structure of molten AF-ZrF$$_4$$ system (A$$^+$$=Li$$^+$$, Na$$^+$$, K$$^+$$) is studied using EXAFS spectroscopy with molecular dynamics simulations. From the Zr$$^{4+}$$ solvation shell point of view, we observe a progressive stabilization of the 7-fold and then of the 6-fold coordinated complexes when passing from Li$$^+$$ to Na$$^+$$ and K$$^+$$ as a "counterion". Particular attention is given to the systems consisting of 35 mol% of ZrF$$_4$$. At that particular composition, the ZrF$$_6$$$$^{2-}$$ complex predominates largely whatever the nature of the alkali. The calculated vibrational properties of this complex are in excellent agreement with a previous Raman spectroscopy experiment on molten KF-ZrF$$_4$$. The most important differences are observed for the lifetime of these octahedral units. On a larger scale, an intense first sharp diffraction peak is observed for the Zr$$^{4+}$$-Zr$$^{4+}$$ partial structure factor, which can be attributed to the correlations between the octahedral units formed.

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

 Times Cited Count:59 Percentile:79.5(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.

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