A structural investigation of Mg(PO3)2, Zn(PO3)2 and Pb(PO3)2 glasses using molecular dynamics simulation

Abstract

An investigation into the structure of three metaphosphate glasses, Mg(PO₃)₂, Zn(PO₃)₂ and Pb(PO₃)₂, using molecular dynamics simulations is presented. The phosphate network was found to consist of long linear chains of PO₄ tetrahedral units. This type of structure exists in the three metaphosphate glasses, indicating that the cation modifier has little effect on the structure of the phosphate backbone. A study of the metal networks revealed that the modifier's field strength plays a significant role in determining the short range order of the metal ions. The results indicate that the lead ion occupies several different environments compared with those occupied by the magnesium or zinc ions.