David Michael Teter
Thesis submitted to the Faculty of the Virginia Tech in partial fulfillment of the requirements for the degree of
Masters of Science
Materials Science and Engineering
G.V. Gibbs, Chair
M.B. Boisen, Co-Chair
December 6, 1996
Several novel silica structures have been generated using a simulated-annealing strategy with an ab-initio based covalent-bonding potential. First-principles total-energy pseudopotential methods have been used to examine several promising novel structures and to compare their structural parameters, cohesive energies and bulk moduli with those of low-quartz, low-cristobalite, silica-sodalite and stishovite. The cohesive energies of these novel structure types are found to be equivalent to those of low-quartz, low-cristobalite, silica-sodalite and significantly lower than that of stishovite.
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