Structural correlation and chemistry of molten NaF–ScF3 with dissolved metal aluminium: TG/DTA, XRD, NMR and molecular dynamics simulations

For the first time, the mechanism of metal aluminum dissolution in NaF–ScF3 eutectic melts and the chemical interaction between the constituents of this mixture have been thoroughly studied by a combination of differential thermal analysis (DTA), high temperature and solid-state nuclear magnetic resonance (NMR), and X-ray diffraction (XRD) coupled with the molecular dynamic simulations. The formation of an insoluble Al3Sc alloy in molten (NaF–ScF3)eut system was proven, and the chemical mechanism of this aluminothermic Al3Sc alloy production was elucidated. Corresponding ex situ examinations bring to light the formation of NaScF4 and solid solution of Na3(Al,Sc)F6 in cooled bath. The molecular dynamics calculations of the bath allow us to construct the structural model and to predict viscosity, density and electrical conductivity of the reagent melt to help to optimize the conditions of the alloy synthesis.