Scholarly Communications Project

First-Principles Study of Several Novel Silica Framework Structures


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
W.A. Curtin
M.F. Hochella
W.T. Reynolds

December 6, 1996
Blacksburg, Virginia


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.

List of attached files

File NameSize (Bytes)
teter.pdf856,125 Bytes

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