A detailed structural characterization of quartz on heating through the α–β phase transition

Abstract

AbstractTotal neutron scattering measurements, analysed using a modification of the reverse Monte Carlo modelling method to account for long-range crystallographic order, have been used to describe the temperature-dependent behaviour of the structure of quartz. Two key observations are reported. First, the symmetry change associated with the displacive α–β phase transition is observed in both the long-range and short-range structural correlations. Secondly, some aspects of the structure, such as the Si–O bond length and the thermally-induced dynamic disorder, the latter of which sets in significantly below the transition, are relatively insensitive to the phase transition. These results are used to show that the α-domain model of the β-phase disorder is inappropriate and that the classical soft-mode picture of the phase transition is too simplistic. Instead, it is argued that the structural behaviour is best described in terms of its ability to respond to low-frequency, high-amplitude vibrational modes. This view is supported by additional single-crystal diffuse neutron scattering measurements.