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.*

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

https://doi.org/10.1021/jp912195j

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. 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], [ZrF], and [ZrF], in the melt.