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 language | English |
|---|---|
| Title of host publication | Theory, Modeling and Numerical Simulation of Multi-Physics Materials Behavior |
| Editors | Graeme E. Murch, Frederic Soisson, Veena Tikare, Jeung Ku Kang |
| Publisher | Trans Tech Publications Ltd |
| Pages | 101-106 |
| Number of pages | 6 |
| ISBN (Print) | 9783908451563 |
| DOIs | |
| Publication status | Published - Jan 1 2008 |
| Event | Symposium on Theory, Modeling and Numerical Simulation of Multiphysics Behavior, 2007 - Boston, United States Duration: Nov 26 2007 → Nov 30 2007 |
Publication series
| Name | Solid State Phenomena |
|---|---|
| Volume | 139 |
| ISSN (Electronic) | 1662-9779 |
Other
| Other | Symposium on Theory, Modeling and Numerical Simulation of Multiphysics Behavior, 2007 |
|---|---|
| Country | United States |
| City | Boston |
| Period | 11/26/07 → 11/30/07 |
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All Science Journal Classification (ASJC) codes
- Atomic and Molecular Physics, and Optics
- Materials Science(all)
- Condensed Matter Physics
Cite this
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 proceeding › Conference contribution
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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 -