Ab Initio Based Studies Of Borate Glasses

Ab initio calculations of boric oxide are used to parameterize a classical model of the interactions between boron and oxygen. This model yields a structure that agrees extremely well with all known measurements of the properties of vitreous boric oxide, but the concentration of boroxol rings is nearly an order of magnitude less than commonly accepted. Quantitative Raman measurements using calibrated samples of boroxol ring concentrations yield a quantitative measurement of the ring concentration in vitreous boric oxide in close agreement with the simulation.