Negative Thermal Expansion in ZrW{sub 2}O{sub 8}: Mechanisms, Rigid Unit Modes, and Neutron Total Scattering

Journal Article · Fri Dec 16 00:00:00 EST 2005 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.95.255501· OSTI ID:20699709

Tucker, Matthew G ^[1]; Goodwin, Andrew L; Dove, Martin T ^[1]; Keen, David A ^[2]; Wells, Stephen A ^[3]; Evans, John S.O. ^[4]

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1. Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ (United Kingdom)
2. Physics Department, Oxford University, Clarendon Laboratory, Parks Road, Oxford OX1 3PU (United Kingdom)
3. Biological Physics, Bateman Physical Sciences Building, Arizona State University, Tempe, Arizona 85287-1504 (United States)
4. Department of Chemistry, University Science Laboratories, South Road, Durham DH1 3LE (United Kingdom)

The local structure of the low-temperature ordered phase of the negative thermal expansion (NTE) material ZrW{sub 2}O{sub 8} 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 WO{sub 4} and ZrO{sub 6} 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.

• OSTI ID: 20699709
• Journal Information: Physical Review Letters, Vol. 95, Issue 25; Other Information: DOI: 10.1103/PhysRevLett.95.255501; (c) 2005 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 0031-9007
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ABSORPTION SPECTROSCOPY
BOND LENGTHS
FINE STRUCTURE
MONTE CARLO METHOD
NEUTRON DIFFRACTION
NEUTRONS
SIMULATION
THERMAL EXPANSION
X-RAY SPECTROSCOPY
ZIRCONIUM TUNGSTATES