A multibody potential to study the structure of undoped and Er3+-doped lead silicate glasses

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

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2 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)389-396
Number of pages8
JournalPhilosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties
Volume77
Issue number2
Publication statusPublished - Feb 1998

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Silicates
silicates
Lead
Glass
glass
Doping (additives)
Ions
Molecular dynamics
coordination number
ions
lead silicate
molecular dynamics
Experiments
simulation

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Physics and Astronomy(all)

Cite this

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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.",
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T1 - A multibody potential to study the structure of undoped and Er3+-doped lead silicate glasses

AU - Peres, T.

AU - Litton, D. A.

AU - Capobianco, J. A.

AU - Garofalini, Steve

PY - 1998/2

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N2 - 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.

AB - 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.

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