Molecular-dynamics analysis of the structural properties of silica during cooling

Byoung Min Lee, Shinji Munetoh, Teruaki Motooka, Yeo Wan Yun, Kyu Mann Lee

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2 Citations (Scopus)

Abstract

The structural properties of SiO2 liquid during cooling have been investigated by molecular dynamics simulations. The interatomic forces acting on the particles are calculated by the modified Tersoff potential parameters. The glass transition temperature and structural properties of the resulting SiO2 system at various temperatures have been investigated. The fivefold coordinations of Si and threefold coordinations of O atoms were observed, and the coordination defects of system decrease with decreasing temperature up to 17% at 300 K. The self-diffusion coefficients for Si and O atoms drop to almost zero below 3000 K. The structures were distorted at high temperatures, but very stable atomic network persisted up to high temperature in the liquid state.

Original languageEnglish
Title of host publicationTheory, Modeling and Numerical Simulation of Multi-Physics Materials Behavior
EditorsGraeme E. Murch, Frederic Soisson, Veena Tikare, Jeung Ku Kang
PublisherTrans Tech Publications Ltd
Pages101-106
Number of pages6
ISBN (Print)9783908451563
DOIs
Publication statusPublished - Jan 1 2008
EventSymposium on Theory, Modeling and Numerical Simulation of Multiphysics Behavior, 2007 - Boston, United States
Duration: Nov 26 2007Nov 30 2007

Publication series

NameSolid State Phenomena
Volume139
ISSN (Electronic)1662-9779

Other

OtherSymposium on Theory, Modeling and Numerical Simulation of Multiphysics Behavior, 2007
CountryUnited States
CityBoston
Period11/26/0711/30/07

Fingerprint

Silicon Dioxide
Dynamic analysis
Molecular dynamics
Structural properties
Silica
molecular dynamics
silicon dioxide
Cooling
cooling
interatomic forces
liquid cooling
Atoms
Temperature
glass transition temperature
atoms
Liquids
diffusion coefficient
temperature
defects
liquids

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Lee, B. M., Munetoh, S., Motooka, T., Yun, Y. W., & Lee, K. M. (2008). Molecular-dynamics analysis of the structural properties of silica during cooling. In G. E. Murch, F. Soisson, V. Tikare, & J. K. Kang (Eds.), Theory, Modeling and Numerical Simulation of Multi-Physics Materials Behavior (pp. 101-106). (Solid State Phenomena; Vol. 139). Trans Tech Publications Ltd. https://doi.org/10.4028/www.scientific.net/SSP.139.101

Molecular-dynamics analysis of the structural properties of silica during cooling. / Lee, Byoung Min; Munetoh, Shinji; Motooka, Teruaki; Yun, Yeo Wan; Lee, Kyu Mann.

Theory, Modeling and Numerical Simulation of Multi-Physics Materials Behavior. ed. / Graeme E. Murch; Frederic Soisson; Veena Tikare; Jeung Ku Kang. Trans Tech Publications Ltd, 2008. p. 101-106 (Solid State Phenomena; Vol. 139).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Lee, BM, Munetoh, S, Motooka, T, Yun, YW & Lee, KM 2008, Molecular-dynamics analysis of the structural properties of silica during cooling. in GE Murch, F Soisson, V Tikare & JK Kang (eds), Theory, Modeling and Numerical Simulation of Multi-Physics Materials Behavior. Solid State Phenomena, vol. 139, Trans Tech Publications Ltd, pp. 101-106, Symposium on Theory, Modeling and Numerical Simulation of Multiphysics Behavior, 2007, Boston, United States, 11/26/07. https://doi.org/10.4028/www.scientific.net/SSP.139.101
Lee BM, Munetoh S, Motooka T, Yun YW, Lee KM. Molecular-dynamics analysis of the structural properties of silica during cooling. In Murch GE, Soisson F, Tikare V, Kang JK, editors, Theory, Modeling and Numerical Simulation of Multi-Physics Materials Behavior. Trans Tech Publications Ltd. 2008. p. 101-106. (Solid State Phenomena). https://doi.org/10.4028/www.scientific.net/SSP.139.101
Lee, Byoung Min ; Munetoh, Shinji ; Motooka, Teruaki ; Yun, Yeo Wan ; Lee, Kyu Mann. / Molecular-dynamics analysis of the structural properties of silica during cooling. Theory, Modeling and Numerical Simulation of Multi-Physics Materials Behavior. editor / Graeme E. Murch ; Frederic Soisson ; Veena Tikare ; Jeung Ku Kang. Trans Tech Publications Ltd, 2008. pp. 101-106 (Solid State Phenomena).
@inproceedings{c1141e7b654c416b9846c1b7509cba75,
title = "Molecular-dynamics analysis of the structural properties of silica during cooling",
abstract = "The structural properties of SiO2 liquid during cooling have been investigated by molecular dynamics simulations. The interatomic forces acting on the particles are calculated by the modified Tersoff potential parameters. The glass transition temperature and structural properties of the resulting SiO2 system at various temperatures have been investigated. The fivefold coordinations of Si and threefold coordinations of O atoms were observed, and the coordination defects of system decrease with decreasing temperature up to 17{\%} at 300 K. The self-diffusion coefficients for Si and O atoms drop to almost zero below 3000 K. The structures were distorted at high temperatures, but very stable atomic network persisted up to high temperature in the liquid state.",
author = "Lee, {Byoung Min} and Shinji Munetoh and Teruaki Motooka and Yun, {Yeo Wan} and Lee, {Kyu Mann}",
year = "2008",
month = "1",
day = "1",
doi = "10.4028/www.scientific.net/SSP.139.101",
language = "English",
isbn = "9783908451563",
series = "Solid State Phenomena",
publisher = "Trans Tech Publications Ltd",
pages = "101--106",
editor = "Murch, {Graeme E.} and Frederic Soisson and Veena Tikare and Kang, {Jeung Ku}",
booktitle = "Theory, Modeling and Numerical Simulation of Multi-Physics Materials Behavior",

}

TY - GEN

T1 - Molecular-dynamics analysis of the structural properties of silica during cooling

AU - Lee, Byoung Min

AU - Munetoh, Shinji

AU - Motooka, Teruaki

AU - Yun, Yeo Wan

AU - Lee, Kyu Mann

PY - 2008/1/1

Y1 - 2008/1/1

N2 - The structural properties of SiO2 liquid during cooling have been investigated by molecular dynamics simulations. The interatomic forces acting on the particles are calculated by the modified Tersoff potential parameters. The glass transition temperature and structural properties of the resulting SiO2 system at various temperatures have been investigated. The fivefold coordinations of Si and threefold coordinations of O atoms were observed, and the coordination defects of system decrease with decreasing temperature up to 17% at 300 K. The self-diffusion coefficients for Si and O atoms drop to almost zero below 3000 K. The structures were distorted at high temperatures, but very stable atomic network persisted up to high temperature in the liquid state.

AB - The structural properties of SiO2 liquid during cooling have been investigated by molecular dynamics simulations. The interatomic forces acting on the particles are calculated by the modified Tersoff potential parameters. The glass transition temperature and structural properties of the resulting SiO2 system at various temperatures have been investigated. The fivefold coordinations of Si and threefold coordinations of O atoms were observed, and the coordination defects of system decrease with decreasing temperature up to 17% at 300 K. The self-diffusion coefficients for Si and O atoms drop to almost zero below 3000 K. The structures were distorted at high temperatures, but very stable atomic network persisted up to high temperature in the liquid state.

UR - http://www.scopus.com/inward/record.url?scp=84866439139&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84866439139&partnerID=8YFLogxK

U2 - 10.4028/www.scientific.net/SSP.139.101

DO - 10.4028/www.scientific.net/SSP.139.101

M3 - Conference contribution

SN - 9783908451563

T3 - Solid State Phenomena

SP - 101

EP - 106

BT - Theory, Modeling and Numerical Simulation of Multi-Physics Materials Behavior

A2 - Murch, Graeme E.

A2 - Soisson, Frederic

A2 - Tikare, Veena

A2 - Kang, Jeung Ku

PB - Trans Tech Publications Ltd

ER -