Hostname: page-component-6bf8c574d5-956mj Total loading time: 0 Render date: 2025-02-16T16:17:49.783Z Has data issue: false hasContentIssue false
  • English
  • Français

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

Published online by Cambridge University Press:  05 July 2018

M. G. Tucker ,
D. A. Keen  and
M. T. Dove
M. G. Tucker
Affiliation:
Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge, CB2 3EQ, UK
D. A. Keen
Affiliation:
ISIS Faculty, Rutherford Appleton Laboratory, Chilton, Didcot, Oxfordshire OX11 0QX, UK
M. T. Dove*
Affiliation:
Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge, CB2 3EQ, UK
*
*E-mail: [email protected]
Get access Rights & Permissions [Opens in a new window]

Abstract

Total 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.

Keywords

structural characterizationquartzα–β transition, total neutron scatteringreverse Monte Carlo modelling
Type
Research Article
Information
Mineralogical Magazine , Volume 65 , Issue 4 , August 2001 , pp. 489 - 507
Copyright
Copyright © The Mineralogical Society of Great Britain and Ireland 2001

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

Footnotes

†

Present address: Department of Physics, Oxford University, Clarendon Laboratory, Parks Road, Oxford, OX1 3PU, UK

References

Arnold, H. (1965) Diffuse Röntgenbeugung und Kooperation bei der α–β-unmandlung von quartz. Zeits. Kristallogr., 121, 145–57.CrossRefGoogle Scholar
Bethke, J., Dolino, G., Eckold, G., Berge, B., Vallade, M., Zeyen, C.M.E., Hahn, T., Arnold, H. and Moussa, F. (1987) Phonon dispersion and mode coupling in high-quartz near the incommensurate phase-transition. Europhys. Lett., 3, 601.CrossRefGoogle Scholar
Bragg, W.L. and Gibbs, R.E. (1925) The structure of α and β quartz. Proc. Roy. Soc. Lond. A, 109, 405–27.Google Scholar
Brown, P.J. and Matthewman, J.C. (1992) The Cambridge crystallography subroutine library. Rutherford Appleton Laboratory Report, RAL-92-009.Google Scholar
Carpenter, M.A., Salje, E.K.H., Graeme-Barber, A., Wruck, B., Dove, M.T. and Knight, K.S. (1998) Calibration of excess thermodynamic properties and elastic constant variations due to the a b phase transition in quartz. Amer. Mineral., 83, 2–22.CrossRefGoogle Scholar
David, W.I.F., Ibberson, R.M. and Matthewman, J.C. (1992) Pro. le analysis of neutron powder diffraction data at ISIS. Rutherford Appleton Laboratory Report, RAL-92-032.Google Scholar
Dove, M.T., Hammonds, K.D., Harris, M.J., Heine, V., Keen, D.A., Pryde, A.K.A., Trachenko, K. and Warren, M.C. (2000 a) Amorphous silica from the Rigid Unit Mode approach. Mineral. Mag., 64, 377–88.CrossRefGoogle Scholar
Dove, M.T., Pryde, A.K.A. and Keen, D.A. (2000 b) Phase transitions in tridymite studied using ‘Rigid Unit Mode’ theory, Reverse Monte Carlo methods and molecular dynamics simulations. Mineral. Mag., 64, 267–83.CrossRefGoogle Scholar
Gibbs, R.E. (1925) The variation with temperature of the intensity of reflection of X-rays from quartz and its bearing on the crystal structure. Proc. Roy. Soc. Lond. A, 107, 561–70.Google Scholar
Grimm, H. and Dorner, B. (1975) On the mechanism of the α–β phase transformation in quartz J. Phys. Chem. Solids., 36, 407–13.CrossRefGoogle Scholar
Hahn, T., editor (1996) International Tables for Crystallography. Kluwer Academic, Amsterdam, for The International Union of Crystallography.Google Scholar
Hammonds, K.D., Dove, M.T., Giddy, A.P., Heine, V. and Winkler, B. (1996) Rigid unit phonon modes and structural phase transitions in framework silicates. Amer. Mineral., 81, 1057–79.CrossRefGoogle Scholar
Harris, M.J. and Bull, M.J. (1998) PRISMA single crystal cold neutron spectrometer and diffractometer user manual. 2nd edition. Rutherford Appleton Laboratory Technical Report, RAL-TR-1998-049.Google Scholar
Harris, M.J., Dove, M.T. and Parker, J.M. (2000) Floppy modes and the Boson peak in crystalline and amorphous silicates: an inelastic neutron scattering study. Mineral. Mag., 64, 435–40.CrossRefGoogle Scholar
Heaney, P.J. (1994) Structure and chemistry of the low-pressure silica polymorphs. Pp. 1–40 in: Silica: Physical Behavior, Geochemistry, and Materials Applications., Reviews in Mineralogy, 29. Mineralogical Society of America, Washington D.C. CrossRefGoogle Scholar
Heaney, P.J. and Veblen, D.R. (1991) Observations of the α–β phase transition in quartz – a review of imaging and diffraction studies and some new results. Amer. Mineral., 76, 1018–32.Google Scholar
Howe, M.A., McGreevy, R.L. and Howells, W.S. (1989) The analysis of liquid structure data from time-of-flight neutron diffractometry. J. Phys.: Cond. Matter, 1, 3433–51.Google Scholar
Howells, W.S. and Hannon, A.C. (1999) LAD, 1982 1998: the first ISIS diffractometer. J. Phys.: Cond. Matter, 11, 9127–38.Google Scholar
Jay, A.H. (1933) The thermal expansion of quartz by X-ray measurements. Proc. Roy. Soc., A142, 237–47.Google Scholar
Liebau, F. (1985) Structural Chemistry of Silicates: Structure, Bonding and Classification., Springer-Verlag, Berlin.CrossRefGoogle Scholar
Keen, D.A. (1997) Refining disordered structural models using reverse Monte Carlo methods: Application to vitreous silica. Phase Trans., 61, 109–24.CrossRefGoogle Scholar
Keen, D.A. (1998) Reverse Monte Carlko refinement of disordered silica phases. Pp. 101–19 in: Local Structure from Diffraction., (Billinge, S.J.L. and Thorpe, M.F., editors). Plenum Press, New York.Google Scholar
Keen, D.A. (2001) A comparison of various commonly used correlation functions for describing total scattering. J. Appl. Crystallogr., 34, 172–7.CrossRefGoogle Scholar
Keen, D.A. and Dove, M.T. (2000) Total scattering studies of silica polymorphs: similarities in glass and disordered crystalline local structure. Mineral. Mag., 64, 447–57.CrossRefGoogle Scholar
Kihara, K. (1990) An X-ray study of the temperature-dependence of the quartz structure. Eur. J. Mineral., 2, 63–77.CrossRefGoogle Scholar
McGreevy, R.L. and Pusztai, L. (1988) Reverse Monte Carlo simulation: A new technique for the determination of disordered structures. Molecular Simulations, 1, 359–67.CrossRefGoogle Scholar
McGreevy, R.L. (1995) RMC – progress, problems and prospects. Nucl. Inst. Meth. A, 354, 1–16.CrossRefGoogle Scholar
Pawley, G.S. (1981) Unit cell refinement from powder diffraction scans J. Appl. Crystallogr., 14, 357–61.CrossRefGoogle Scholar
Pusztai, L. and McGreevy, R.L. (1997) MCGR: An inverse method for deriving the pair correlation function from the structure factor. Physica B., 234–6, 357–8.CrossRefGoogle Scholar
Toby, B.H. and Egami, T. (1992) Accuracy of pair distribution function-analysis applied to crystalline and noncrystalline materials. Acta Crystallogr., A48, 336–46,CrossRefGoogle Scholar
Tucker, M.G., Dove, M.T. and Keen, D.A. (2000 a) Simultaneous analyses of changes in long-range and short-range structural order at the displacive phase transition in quartz. J. Phys.: Cond. Matter., 12, L723–30,Google Scholar
Tucker, M.G., Dove, M.T. and Keen, D.A. (2000 b) Direct measurement of the thermal expansion of the Si–O bond by neutron total scattering. J. Phys.: Cond. Matter., 12, L425–30.Google Scholar
Tucker, M.G., Dove, M.T. and Keen, D.A. (2001) Application of the Reverse Monte Carlo method to crystalline materials. J. Appl. Crystallogr. (in press).CrossRefGoogle Scholar
Wright, A.F. and Lehmann, M.S. (1981) The structure of quartz at 25°C and 590°C determined by neutron-diffraction. J. Sol. State Chem., 36, 371–80.CrossRefGoogle Scholar
Young, R.A. (1962) Mechanism of the phase transition in quartz. Defence Documentation Center Report, AD276235 Washington 25 DC.Google Scholar