Negative thermal expansion in ZrW2O8:: Mechanisms, rigid unit modes, and neutron total scattering -: art. no. 255501

被引：161

作者：

Tucker, MG

Goodwin, AL

Dove, MT

Keen, DA

Wells, SA

Evans, JSO

机构：

[1] Univ Cambridge, Dept Earth Sci, Cambridge CB2 3EQ, England

[2] Rutherford Appleton Lab, ISIS Facil, Didcot OX11 0QX, Oxon, England

[3] Univ Oxford, Dept Phys, Clarendon Lab, Oxford OX1 3PU, England

[4] Arizona State Univ, Tempe, AZ 85287 USA

[5] Univ Durham, Dept Chem, Sci Labs, Durham DH1 3LE, England

来源：

PHYSICAL REVIEW LETTERS | 2005年 / 95卷 / 25期

关键词：

D O I：

10.1103/PhysRevLett.95.255501

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

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页数：4

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