MEG Investigation of Low Pressure Silica — Shell model for polarization

We present a two-shell polarization model for the α-quartz and α-cristobalite structures. By allowing for polarization, we correct problems encountered in purely ionic bonding treatments of tetrahedrally coordinated silica phases. The shell model predicts zero pressure structures in very good agreement with experiment using no empirical parameters. The behavior of the shell model α-quartz lattice upon compression shows dramatic improvement over the distorted, rigid lattice given by the ionic model.