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Phase transitions in tridymite studied using ‘Rigid Unit Mode’ theory, Reverse Monte Carlo methods and molecular dynamics simulations

Published online by Cambridge University Press:  05 July 2018

M. T. Dove ,
A. K. A. Pryde  and
D. A. Keen
M. T. Dove*
Affiliation:
Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK
A. K. A. Pryde
Affiliation:
Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK
D. A. Keen
Affiliation:
ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxfordshire OX11 0QX, UK
*
*E-mail: martin@esc.cam.ac.uk
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Abstract

The phase transitions in tridymite and the nature of the high-temperature phase are investigated using a combination of Rigid Unit Mode theory, neutron total scattering measurements analysed using the Reverse Monte Carlo method, and molecular dynamics simulations. The unusually large number of phase transitions in tridymite can be explained within the Rigid Unit Mode theory. The Rigid Unit Mode theory also gives an interpretation of the disordered high-temperature phase as revealed by the neutron scattering data and the molecular dynamics simulations. There is a close correspondence between the structure of the disordered high-temperature phase of tridymite and that of β-cristobalite.

Keywords

tridymitephase transitionsmolecular dynamicsneutron total scatteringreverse Monte Carlo
Type
Research Article
Information
Mineralogical Magazine , Volume 64 , Issue 2 , April 2000 , pp. 267 - 283
Copyright
Copyright © The Mineralogical Society of Great Britain and Ireland 2000

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