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.
|Number of pages||8|
|Journal||Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties|
|Publication status||Published - Feb 1998|
ASJC Scopus subject areas
- Chemical Engineering(all)
- Physics and Astronomy(all)