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
EditorsVeena Tikare, Graeme E. Murch, Frederic Soisson, 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 (Print)1012-0394
ISSN (Electronic)1662-9779

Other

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

All Science Journal Classification (ASJC) codes

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

Fingerprint Dive into the research topics of 'Molecular-dynamics analysis of the structural properties of silica during cooling'. Together they form a unique fingerprint.

  • 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 V. Tikare, G. E. Murch, F. Soisson, & 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