Mg. Tucker et al., A detailed structural characterization of quartz on heating through the alpha-beta phase transition, MINERAL MAG, 65(4), 2001, pp. 489-507
Total neutron scattering measurements. analysed using a modification of the
reverse Monte Carlo modelling method to account for long-range crystallogr
aphic 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 alpha-beta 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 signifi
cantly below the transition, are relatively insensitive to the phase transi
tion. These results are used to shorn that the x-domain model of the beta -
phase disorder is inappropriate and that the classical soft-mode picture of
the phase transition is too simplistic. Instead, it is argued that the str
uctural behaviour is best described in terms of its ability to respond to l
ow-frequency, high-amplitude vibrational modes. This view is supported by a
dditional single-crystal diffuse neutron scattering measurements.