Conditions Extrêmes et Matériaux : Haute Température et Irradiation

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Kelly Machado, Didier Zanghi, Mathieu Salanne, Catherine Bessada, 'Structural, Dynamic, and Thermodynamic Study of KF−AlF3 Melts by Combining High-Temperature NMR and Molecular Dynamics Simulations', J. Mater. Chem. C 123 2147-2156 (2019) doi:10.1021/acs.jpcc.8b11907

Molten cryolite (NaF−AlF3) plays a key role for aluminum production since it is used as a solvent. Among the various leads to improve the electrochemical processes, adding other fluoride salts is one of the most promising. However there are very less data on the impact of these additional species on the physicochemical properties of the melt. To fill this gap, we investigate the properties of high-temperature KF−AlF3 liquids by combining NMR spectroscopy, molecular dynamics, and density functional theory calculations. Our results show that the speciation and consequently the transport properties differ from that of cryolite. This work will allow assessing the interest of adding KF in aluminum production processes.