Negative thermal expansion in ZrW2O4: Mechanisms, rigid unit modes, and neutron total scattering

M.G. Tucker, A.L. Goodwin, M.T. Dove, D.A. Keen, S.A. Wells, J.S.O. Evans

Research output: Contribution to journalArticle

129 Citations (Scopus)

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.
Original languageEnglish
Article number255501
Number of pages4
JournalPhysical Review Letters
Volume95
Issue number25
DOIs
Publication statusPublished - 16 Dec 2005

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