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 journalArticle

21 Citations (Scopus)

Abstract

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
Volume221
Issue number1
Publication statusPublished - Nov 1997

Fingerprint

Erbium
Silicates
silicates
Lead
Glass
glass
erbium
Molecular dynamics
simulation
polyhedrons
Nuclear magnetic resonance
tetrahedrons
Ions
Oxygen
X ray diffraction
Computer simulation
molecular dynamics
nuclear magnetic resonance
lead silicate
oxygen

ASJC Scopus subject areas

  • Ceramics and Composites
  • Electronic, Optical and Magnetic Materials

Cite this

Three-body potential modeling of undoped and Er3+-doped lead silicate glass. / Peres, T.; Litton, D. A.; Capobianco, J. A.; Garofalini, Steve.

In: Journal of Non-Crystalline Solids, Vol. 221, No. 1, 11.1997, p. 34-46.

Research output: Contribution to journalArticle

Peres, T. ; Litton, D. A. ; Capobianco, J. A. ; Garofalini, Steve. / Three-body potential modeling of undoped and Er3+-doped lead silicate glass. In: Journal of Non-Crystalline Solids. 1997 ; Vol. 221, No. 1. pp. 34-46.
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