Abstract
Structural features of lead silicate (PbO·SiO2) and Er3+-doped lead silicate glasses were studied using molecular dynamics. Owing to the partial covalent nature of the Si—O and Pb—O bond, a three-body potential was employed throughout the calculation in order to account for bond directionality. The overall structures of both glasses are in good agreement with experiment. Evidence of a secondary lead network and lead—lead clustering is also reported, correlating well with previous experimental results. In order to obtain a better understanding of the local environment around the dopant Er3+, a compositional study of varying dopant concentrations. 0·1, 1·0, 2·5, 5·0 and 10mol.% was also performed. Results of the simulations indicate that the Er3+ ions tend to be distributed primarily within the lead network and clustering is observed at higher dopant concentrations. The average coordination number of the Er3+ ion was found to be 6·3. deviating only slightly with variations in concentration.