Boroxol Rings in Liquid and Vitreous B2 O3 from First Principles

International audienceWe investigate the structural and vibrational properties of glassy B2 O3 using first-principles molecular dynamics simulations. In particular, we determine the boroxol rings fraction f for which there is still no consensus in the literature. Two numerical models containing either a low or a high level of boroxol rings are tested against a gamut of experimental probes (static structure factor, Raman, 11 B and 17 O NMR data). We show that only the boroxol-rich model (