The structure of sodium trisilicate glass via molecular dynamics employing three-body potentials
Abstract
ABSTRACT Molecular dynamics simulations (MD) employing multibody potentials were used
to simulate sodium trisilicate glass (Na2O·3SiO2). A multibody term has been added
to a pair potential in order to incorporate the bond directionality which is expected
for the partially covalent silicate structure. The structure of the glass was analyzed
and results were compared to those found using two-body potentials and molecular statics,
as well as to experimental results found using x-ray diffraction, XPS, NMR, and EXAFS.
Current results compared favorably to experiment and showed improvement over results
obtained using two-body potentials. Nearest neighbor distances and coordination numbers
agreed well with published data. Although two-body potentials normally show overcoordinated
silicon (>4.3) and broad O–Si–O tetrahedral angle distributions, in this study all
silicon exhibited tetrahedral coordination (4.0) and the O–Si–O bond angle distribution
was markedly sharpened. The number of nonbridging oxygens was shown to be nearly equal
to the number of sodium ions present, and a reasonable distribution of Qc species
was found. The overall structure closely resembled the modified network structure
of glass proposed experimentally, with silicon tetrahedra remaining intact and sodium
ions breaking up the network through the creation of nonbridging oxygens.
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Journal articlePermalink
https://hdl.handle.net/10161/9134Published Version (Please cite this version)
10.1557/JMR.1989.0434Publication Info
Newell, RG; Feuston, BP; & Garofalini, SH (n.d.). The structure of sodium trisilicate glass via molecular dynamics employing three-body
potentials. Journal of Materials Research, 4(02). pp. 434-439. 10.1557/JMR.1989.0434. Retrieved from https://hdl.handle.net/10161/9134.This is constructed from limited available data and may be imprecise. To cite this
article, please review & use the official citation provided by the journal.
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Show full item recordScholars@Duke
Richard G. Newell
Adjunct Professor
Dr. Richard G. Newell is the President and CEO of Resources for the Future (RFF),
an independent, nonprofit research institution that improves environmental, energy,
and natural resource decisions through impartial economic research and policy engagement.
From 2009 to 2011, he served as the administrator of the US Energy Information Administration,
the agency responsible for official US government energy statistics and analysis.
Dr. Newell is an adjunct professor at Duke University, where he

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