Abstract
We use our recently developed interatomic potential, which can reproduce the crystal structures of both phases of B2O3, in a molecular dynamics study of the structures of vitreous B2O3. Our calculated results suggest that the use of a partial charge model, and the inclusion of a B-O-B bond-bending, three-body term are important in reproducing the structure of this vitreous material. They also demonstrate the presence of boroxol (six-membered) rings in the simulated structures. Improved results are obtained when the potentials are refined by the inclusion of coordination-dependent terms which result in a higher proportion of boroxol rings in accordance with experimental data.
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