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Neutron powder diffraction study of the orientational order–disorder phase transition in calcite, CaCO3

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Abstract

Neutron powder diffraction studies of calcite on heating towards the orientational order–disorder phase transition show that the phase transition is not a simple analogue of an Ising-like transition, but more similar to a rotational analogue of Lindemann melting. The transition is precipitated by the librational amplitude of the carbonate molecular ions exceeding a critical value rather than a result of a statistical entropy of ‘wrong’ orientations. Using tested interatomic potentials the single-particle orientational potential and nearest-neighbour orientational interactions have been calculated.

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Acknowledgements

MTD wishes to thank EPSRC for financial support. We are pleased to acknowledge the collaboration with Mark Hagen and Mark Harris. We would also like to thank Ruth Lynden-Bell for discussions on the molecular dynamics simulation.

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Authors and Affiliations

  1. Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge, CB2 3EQ, UK

    Martin T. Dove

  2. Canadian Neutron Beam Centre, National Research Council of Canada, Chalk River Laboratories, Chalk River, ON, Canada, K0J 1J0

    Martin T. Dove, Ian P. Swainson, Brian M. Powell & Donald C. Tennant

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  1. Martin T. Dove
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  2. Ian P. Swainson
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  3. Brian M. Powell
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  4. Donald C. Tennant
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Correspondence to Martin T. Dove.

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Dove, M.T., Swainson, I.P., Powell, B.M. et al. Neutron powder diffraction study of the orientational order–disorder phase transition in calcite, CaCO3 . Phys Chem Minerals 32, 493–503 (2005). https://doi.org/10.1007/s00269-005-0026-1

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  • DOI: https://doi.org/10.1007/s00269-005-0026-1

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