Generation of glass SiO2 structures by various cooling rates: A molecular-dynamics study

Byoung Min Lee, Hong Koo Baik, Baek Seok Seong, Shinji Munetoh, Teruaki Motooka

研究成果: ジャーナルへの寄稿記事

23 引用 (Scopus)

抄録

Molecular-dynamics (MD) simulations using the modified parameters of the Tersoff interatomic potential have been performed to investigate the change of the structural and dynamical properties of glass SiO2 with various cooling rates. Although the properties and atomic configurations of glass formed by a fast cooling rate of ∼1013 K/s could be reproduced well, they contained more structural defects. The local order and coordination defect of system increases with decreasing cooling rate. The origin of atomic structural change and the bond angle distribution is understood on the basis of corner-sharing and edge-sharing tetrahedral structures. Results of the phonon density of states also exhibit a dependence on the cooling rates. When the cooling rate is decreased, the spectrum of the glass SiO2 shifts toward the higher frequencies due to the higher bending frequency.

元の言語英語
ページ(範囲)203-208
ページ数6
ジャーナルComputational Materials Science
37
発行部数3
DOI
出版物ステータス出版済み - 9 1 2006

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SiO2
Molecular Dynamics
Molecular dynamics
Cooling
molecular dynamics
cooling
Glass
glass
Sharing
Defects
Interatomic Potential
defects
Structural Change
Density of States
Phonon
Molecular Dynamics Simulation
Angle
Configuration
shift
Computer simulation

All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

これを引用

Generation of glass SiO2 structures by various cooling rates : A molecular-dynamics study. / Lee, Byoung Min; Baik, Hong Koo; Seong, Baek Seok; Munetoh, Shinji; Motooka, Teruaki.

:: Computational Materials Science, 巻 37, 番号 3, 01.09.2006, p. 203-208.

研究成果: ジャーナルへの寄稿記事

Lee, Byoung Min ; Baik, Hong Koo ; Seong, Baek Seok ; Munetoh, Shinji ; Motooka, Teruaki. / Generation of glass SiO2 structures by various cooling rates : A molecular-dynamics study. :: Computational Materials Science. 2006 ; 巻 37, 番号 3. pp. 203-208.
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