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

doi:10.1016/j.commatsci.2006.01.003

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 journal › Article › peer-review

25 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 language	English
Pages (from-to)	203-208
Number of pages	6
Journal	Computational Materials Science
Volume	37
Issue number	3
DOIs	https://doi.org/10.1016/j.commatsci.2006.01.003
Publication status	Published - Sept 1 2006

All Science Journal Classification (ASJC) codes

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

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10.1016/j.commatsci.2006.01.003

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title = "Generation of glass SiO2 structures by various cooling rates: A molecular-dynamics study",

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.",

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AU - Lee, Byoung Min

AU - Baik, Hong Koo

AU - Seong, Baek Seok

AU - Munetoh, Shinji

AU - Motooka, Teruaki

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N2 - 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.

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

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