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

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

Research output: Contribution to journalArticle

40 Citations (Scopus)

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

Fingerprint

Molecular dynamics
Sodium
sodium
molecular dynamics
Glass
glass
Silicates
Silicon
X ray photoelectron spectroscopy
Diffraction
coordination number
Nuclear magnetic resonance
tetrahedrons
Ions
Oxygen
X rays
silicates
x ray diffraction
Computer simulation
nuclear magnetic resonance

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

Structure of sodium trisilicate glass via molecular dynamics employing three-body potentials. / Newell, R. G.; Feuston, B. P.; Garofalini, Steve.

In: Journal of Materials Research, Vol. 4, No. 2, 03.1989, p. 434-439.

Research output: Contribution to journalArticle

@article{e72953dafa9945e79213d3033585fefd,
title = "Structure of sodium trisilicate glass via molecular dynamics employing three-body potentials",
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.",
author = "Newell, {R. G.} and Feuston, {B. P.} and Steve Garofalini",
year = "1989",
month = "3",
language = "English",
volume = "4",
pages = "434--439",
journal = "Journal of Materials Research",
issn = "0884-2914",
publisher = "Materials Research Society",
number = "2",

}

TY - JOUR

T1 - Structure of sodium trisilicate glass via molecular dynamics employing three-body potentials

AU - Newell, R. G.

AU - Feuston, B. P.

AU - Garofalini, Steve

PY - 1989/3

Y1 - 1989/3

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0024621657&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0024621657&partnerID=8YFLogxK

M3 - Article

VL - 4

SP - 434

EP - 439

JO - Journal of Materials Research

JF - Journal of Materials Research

SN - 0884-2914

IS - 2

ER -