Negative thermal expansion in ZrW2O8: Mechanisms, rigid unit modes, and neutron total scattering.

Tucker, M. G. and Goodwin, A. L. and Dove, M. T. and Keen, D. A. and Wells, S. A. and Evans, J. S. O. (2005) Negative thermal expansion in ZrW2O8: Mechanisms, rigid unit modes, and neutron total scattering. Physical Review Letters, 95. Art. No. 255501. DOI 10.1103/PhysRevLett.95.255501

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Abstract

The local structure of the low-temperature ordered phase of the negative thermal expansion (NTE) material ZrW2O8 has been investigated by reverse Monte Carlo (RMC) modeling of neutron total scattering data. We obtain, for the first time, quantitative measurements of the extent to which the WO4 and ZrO6 polyhedra move as rigid units, and we show that these values are consistent with the predictions of rigid unit mode theory. We suggest that rigid unit modes are associated with the NTE. Our results do not support a recent interpretation of x-ray-absorption fine structure spectroscopy data in terms of a larger rigid structural component involving the Zr-O-W linkage.

Item Type: Article
Uncontrolled Keywords: 2006 AREP IA49 IA50 2005 P
Subjects: 03 - Mineral Sciences
Divisions: 03 - Mineral Sciences
Journal or Publication Title: Physical Review Letters
Volume: 95
Page Range: Art. No. 255501
Identification Number: 10.1103/PhysRevLett.95.255501
Depositing User: Sarah Humbert
Date Deposited: 13 Aug 2010 10:47
Last Modified: 23 Jul 2013 09:59
URI: http://eprints.esc.cam.ac.uk/id/eprint/1854

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