skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

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.

Authors:
 [1]; ;  [1];  [2];  [3];  [4]
  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)
Publication Date:
OSTI Identifier:
20699709
Resource Type:
Journal Article
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 95; Journal Issue: 25; Other Information: DOI: 10.1103/PhysRevLett.95.255501; (c) 2005 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0031-9007
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ABSORPTION SPECTROSCOPY; BOND LENGTHS; FINE STRUCTURE; MONTE CARLO METHOD; NEUTRON DIFFRACTION; NEUTRONS; SIMULATION; THERMAL EXPANSION; X-RAY SPECTROSCOPY; ZIRCONIUM TUNGSTATES

Citation Formats

Tucker, Matthew G, ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX, Goodwin, Andrew L, Dove, Martin T, Keen, David A, ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX, Wells, Stephen A, and Evans, John S.O. Negative Thermal Expansion in ZrW{sub 2}O{sub 8}: Mechanisms, Rigid Unit Modes, and Neutron Total Scattering. United States: N. p., 2005. Web. doi:10.1103/PhysRevLett.95.255501.
Tucker, Matthew G, ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX, Goodwin, Andrew L, Dove, Martin T, Keen, David A, ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX, Wells, Stephen A, & Evans, John S.O. Negative Thermal Expansion in ZrW{sub 2}O{sub 8}: Mechanisms, Rigid Unit Modes, and Neutron Total Scattering. United States. doi:10.1103/PhysRevLett.95.255501.
Tucker, Matthew G, ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX, Goodwin, Andrew L, Dove, Martin T, Keen, David A, ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX, Wells, Stephen A, and Evans, John S.O. Fri . "Negative Thermal Expansion in ZrW{sub 2}O{sub 8}: Mechanisms, Rigid Unit Modes, and Neutron Total Scattering". United States. doi:10.1103/PhysRevLett.95.255501.
@article{osti_20699709,
title = {Negative Thermal Expansion in ZrW{sub 2}O{sub 8}: Mechanisms, Rigid Unit Modes, and Neutron Total Scattering},
author = {Tucker, Matthew G and ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX and Goodwin, Andrew L and Dove, Martin T and Keen, David A and ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX and Wells, Stephen A and Evans, John S.O.},
abstractNote = {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.},
doi = {10.1103/PhysRevLett.95.255501},
journal = {Physical Review Letters},
issn = {0031-9007},
number = 25,
volume = 95,
place = {United States},
year = {2005},
month = {12}
}