Molecular dynamics simulation of the structure of undoped and Yb3+-doped lead silicate glass

A molecular dynamics study of lead silicate glass of composition, PbSiO3, has been performed in order to evaluate the structural details of this system, The simulation reproduces experimentally determined bulk features well. Connectivity studies show the presence of two networks, one in which the silicate tetrahedra form a polymerized network and a second in which lead oxygen polyhedra form a continuous highly branched polymerized secondary network, The simulation of Yb3+-doped PbSiO3 glass is also reported. The simulation suggests that the Yb3+ ions are found in the lead network with only a modest presence in the silicate network. The average coordination number of the Yb3+ ion was found to be 6.