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Simple covalent potential models of tetrahedral SiO2: Applications to α-quartz and coesite at pressure

✍ Scribed by Lars Stixrude; M. S. T. Bukowinski

Publisher: Springer-Verlag
Year: 1988
Tongue: English
Weight: 886 KB
Volume: 16
Category: Article
ISSN: 0342-1791
DOI: 10.1007/bf00203204

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✦ Synopsis

We present a covalent potential model of tetrahedrally coordinated SiO2. The interactions include covalent effects in the form of a Si-O bond-stretching potential, O -Si-O and Si -O -Si angle-bending potentials, and oxygen-oxygen repulsion. Calculated equations of state of c~quartz and coesite agree well with experiment (calculated densities within 1 percent of experiment up to 6 GPa). The calculated c~-quartz-coesite transition pressure agrees with the experimental value of ~2 GPa. Furthermore, the compression mechanisms predicted by the model (i.e. pressure induced changes in Si-O bond lengths and O-Si-O and Si-O-Si angles) are accurate.

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