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

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)203-208
Number of pages6
JournalComputational Materials Science
Volume37
Issue number3
DOIs
Publication statusPublished - 2006 Sep 1

Fingerprint

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

Cite this

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. In: Computational Materials Science. 2006 ; Vol. 37, No. 3. pp. 203-208.
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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.

In: Computational Materials Science, Vol. 37, No. 3, 01.09.2006, p. 203-208.

Research output: Contribution to journalArticle

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AU - Lee, Byoung Min

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AU - Seong, Baek Seok

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AB - 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.

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