Abstract
We investigate the structural and vibrational properties of glassy using first-principles molecular dynamics simulations. In particular, we determine the boroxol rings fraction 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, and NMR data). We show that only the boroxol-rich model () can reproduce the full set of observables. Total-energy calculations show that at the glass density, boroxol-rich structures are favored by about . Finally, the liquid state is explored in the 2000–4000 K range and a reduction of to 10%–20% is obtained.
- Received 12 March 2008
DOI:https://doi.org/10.1103/PhysRevLett.101.065504
©2008 American Physical Society