Molecular dynamics simulations (MD) using a three-body potential model was used to simulate the structure of undoped and Er3+-doped lead silicate glass (PbO·SiO2). The structures of the doped and undoped glasses were analyzed and the results were compared to those found experimentally using X-ray diffraction, nuclear magnetic resonance (NMR), and EXAFS. The simulations showed the presence of two networks, one in which silicate tetrahedra are present and the other in which lead-oxygen polyhedra form a continuous secondary network. Simulations of the Er3+-doped lead silicate glass showed that the Er3+ ions are found in the lead network. Erbium-erbium clustering was observed at concentrations ≥ 2.0% Er3+.
|Number of pages||13|
|Journal||Journal of Non-Crystalline Solids|
|Publication status||Published - Nov 1997|
ASJC Scopus subject areas
- Ceramics and Composites
- Electronic, Optical and Magnetic Materials