Computer modelling of B₂O₃. II. Molecular dynamics simulations of vitreous structures

We use our recently developed interatomic potential, which can reproduce the crystal structures of both phases of B 2 O 3 , in a molecular dynamics study of the structures of vitreous B 2 O 3 . 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.