Defect species in vitreous silica - a molecular dynamics simulation

Steve Garofalini

doi:10.1016/0022-3093(84)90101-7

Defect species in vitreous silica - a molecular dynamics simulation

Steve Garofalini

Rutgers University

Research output: Contribution to journal › Article › peer-review

19 Citations (Scopus)

Abstract

The properties of overcoordinated defect species in vitreous silica were analyzed using the molecular dynamics computer simulation technique. The defect species are 3-fold- oxygen and 5-fold silicon. Frequency spectra, SiOSi bond angle distribution, and SiO bond lengths are presented for normally coordinated species and for defect species. Results indicate the presence of the C₃ ⁺ defect in vitreous silica. Also, a compression of the SiOSi bond angle and an expansion in the SiO bond length occur for the C₃ ⁺ oxygen defect.

Original language	English
Pages (from-to)	337-345
Number of pages	9
Journal	Journal of Non-Crystalline Solids
Volume	63
Issue number	3
DOIs	https://doi.org/10.1016/0022-3093(84)90101-7
Publication status	Published - 1984

ASJC Scopus subject areas

Ceramics and Composites
Electronic, Optical and Magnetic Materials
Engineering(all)

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title = "Defect species in vitreous silica - a molecular dynamics simulation",

abstract = "The properties of overcoordinated defect species in vitreous silica were analyzed using the molecular dynamics computer simulation technique. The defect species are 3-fold- oxygen and 5-fold silicon. Frequency spectra, SiOSi bond angle distribution, and SiO bond lengths are presented for normally coordinated species and for defect species. Results indicate the presence of the C3 + defect in vitreous silica. Also, a compression of the SiOSi bond angle and an expansion in the SiO bond length occur for the C3 + oxygen defect.",

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AB - The properties of overcoordinated defect species in vitreous silica were analyzed using the molecular dynamics computer simulation technique. The defect species are 3-fold- oxygen and 5-fold silicon. Frequency spectra, SiOSi bond angle distribution, and SiO bond lengths are presented for normally coordinated species and for defect species. Results indicate the presence of the C3 + defect in vitreous silica. Also, a compression of the SiOSi bond angle and an expansion in the SiO bond length occur for the C3 + oxygen defect.

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ER -

Defect species in vitreous silica - a molecular dynamics simulation

Abstract

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