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Structural Change of SiO2 Glass Under High Pressure -- a Molecular Dynamics Study |
| SHAO Jun |
| Department of Chemistry, Shanghai University of Science and Technology, Shanghai 201800 |
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| Cite this article: |
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SHAO Jun 1993 Chin. Phys. Lett. 10 669-672 |
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Abstract Pressure-induced structural transition in SiO2 glass at 300K. has been investigated by molecular dynamics simulation., The compression of SiO2 glass appears to be accommodated by three processes occuring in our calculation. Below 10GPa, the Si-O, O-O and Si-Si bond distances decrease with compression. Also in this pressure region the O-Si-O angle is always peaked at about 109°. Above 10 GPa, the Si-0 bond distance increase quickly with compression and the O-Si-O angle deviates from 109°. At about 46 GPa, the structural information shows that the coordination number of Si becomes six. Then, the structural behavior of SiO2 glass becomes normal with further compression.
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| Keywords:
61.42.+h
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Published: 01 November 1993
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