MOLECULAR-DYNAMICS SIMULATION OF LEAD METAPHOSPHATE PB(PO3)(2) GLASS

A molecular dynamics study of lead metaphosphate glass, of composition Pb(PO3)(2), has been performed in order to evaluate structural details of this system. This simulation reproduces well experimentally determined bulk structural features and short-range order has been verified by the presence of corner-linked phosphate tetrahedra. A connectivity study of the phosphate backbone shows the presence of phosphate chains and ring structures. Further, a secondary network, made up of the modifier lead cations linked by non-bridging oxygens, is observed, as postulated by the modified random network theory.