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

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

研究成果: ジャーナルへの寄稿Conference article

抄録

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.

元の言語英語
ページ(範囲)101-106
ページ数6
ジャーナルSolid State Phenomena
139
DOI
出版物ステータス出版済み - 1 1 2008
イベントTheory, Modeling and Numerical Simulation of Multi-Physics Materials Behavior - Boston, MA, 米国
継続期間: 11 26 200711 30 2007

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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

これを引用

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

:: Solid State Phenomena, 巻 139, 01.01.2008, p. 101-106.

研究成果: ジャーナルへの寄稿Conference article

Lee, Byoung Min ; Munetoh, Shinji ; Motooka, Teruaki ; Yun, Yeo Wan ; Lee, Kyu Mann. / Molecular-dynamics analysis of the structural properties of silica during cooling. :: Solid State Phenomena. 2008 ; 巻 139. pp. 101-106.
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