Al3+ coordination in cryolitic melts:: A computer simulation study

The structures of melts containing cryolite have proved difficult to confirm, despite decades of study, on account of the high temperatures and corrosiveness of these melts. Raman spectroscopy has so far provided the majority of the insight into the aluminium coordination environments, but some of its interpretations are still debated. In this paper we present the results of MD simulations on various NaF-AlF3 liquid mixtures using published potentials developed for the solid state and published Raman spectra.