On the mechanism of the α-β phase transformation of quartz

With a simple geometrical model the atomic displacements at the transition from α- to β -quartz and the eigenvector of the soft mode at the Γ -point are related to a single (order-) parameter. The model is refined by taking into account possible distortions of the SiO₄ tetrahedra. These refinements, together with considerations on the temperature dependence of the order parameter, suggest an increase of π-bond order in the Si-O bond with increasing temperature as the driving mechanism for the phase transition. The model also offers a qualitative understanding of the appearance of diffuse X-ray scattering in the Γ-M direction.