TY - JOUR
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, S. H.
N1 - Funding Information:
ACKNOWLEDGEMENTS This work was supported by Cooperation Universitaire en Science et Technologie Quebec/USA of the Ministry of International Affairs of the Province of Quebec and the Natural Science and Engineering Research Council of Canada.
PY - 1998/2
Y1 - 1998/2
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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U2 - 10.1080/13642819808204966
DO - 10.1080/13642819808204966
M3 - Article
AN - SCOPUS:0032000428
SN - 1364-2812
VL - 77
SP - 389
EP - 396
JO - Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties
JF - Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties
IS - 2
ER -