First-Principles Study Of Several Hypothetical Silica Framework Structures

Several hypothetical 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 hypothetical 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 hypothetical structure types are found to be equivalent to those of low quartz, low cristobalite, and silica sodalite, and significantly lower than that of stishovite.