Structure of sodium trisilicate glass via molecular dynamics employing three-body potentials

R. G. Newell, B. P. Feuston, Steve Garofalini

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Abstract

Molecular dynamics simulations (MD) employing multibody potentials are 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. 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.

Original languageEnglish
Pages (from-to)434-439
Number of pages6
JournalJournal of Materials Research
Volume4
Issue number2
Publication statusPublished - Mar 1989

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ASJC Scopus subject areas

  • Materials Science(all)

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