Three-body potential modeling of undoped and Er3+-doped lead silicate glass

T. Peres, D. A. Litton, J. A. Capobianco, Steve Garofalini

Research output: Contribution to journalArticlepeer-review

21 Citations (Scopus)


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+.

Original languageEnglish
Pages (from-to)34-46
Number of pages13
JournalJournal of Non-Crystalline Solids
Issue number1
Publication statusPublished - Nov 1997

ASJC Scopus subject areas

  • Ceramics and Composites
  • Electronic, Optical and Magnetic Materials

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