Structural Analysis Of Molten Na2O-NaF-SiO2 System By Raman Spectroscopy And Molecular Dynamics Simulation

To determine the effect of F ions in the molten alkali silicate systems on their structures, quenched Na2O-SiO2-NaF systems were investigated by Raman spectroscopy and molecular dynamics simulation. The systematic increase of 1100 cm-1band intensity in the Raman spectra of the silicate melts accompanying the replacement of F for O provides the evidence for concomitant polymerization of melts. From the molecular dynamics simulation, it was confirmed that most of substituted F was mainly coordinated to Na+ ions but not Si4+ions. These results were consistent with the mechanism in which F associated with otherwise network-modifying Na rather than with network-forming Si. Since F was associated to Na+ ions, the replace of O ion by two F ions promote the polymerization of silicate melts. Keywords: fluorine; molten flux; slag structure; molecular dynamics simulation; Raman spectroscopy.