Defect species in vitreous silica - a molecular dynamics simulation |
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Authors: | Stephen H Garofalini |
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Institution: | Rutgers University, College of Engineering, Department of Ceramics, PO Box 909, Piscataway, NJ 08854, USA |
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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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