Interatomic potential for the structure and energetics of tetrahedrally coordinated silica polymorphs

We introduce a many-body fixed-charge potential optimized for tetrahedral silica. The potential is used to investigate the crystal structures and energetics of six tetrahedrally coordinated silica polymorphs (α- and β-quartz, α- and β-cristobalite, β-tridymite, and coesite). The structural parameters of the different phases are found to be well-reproduced. Most importantly, the ground state of the silica polymorphs is reproduced correctly. The results are compared with previous electronic structure calculations and with the results of other empirical potentials