The negative thermal expansion mechanism of zirconium tungstate, ZrW2O8
Negative thermal expansion in ZrW2O8 was investigated using a flexibility analysis of ab-initio phonons. It was shown that no previously proposed mechanism adequately describes the atomic-scale origin of negative thermal expansion in this material. Instead it was found that NTE in ZrW2O8 is driven,...
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Zusammenfassung: | Negative thermal expansion in ZrW2O8 was investigated using a flexibility
analysis of ab-initio phonons. It was shown that no previously proposed
mechanism adequately describes the atomic-scale origin of negative thermal
expansion in this material. Instead it was found that NTE in ZrW2O8 is driven,
not by a single mechanism, but by wide bands of phonons that resemble
vibrations of near-rigid WO4 units and Zr-O bonds at low frequency, with
deformation of O-W-O and O-Zr-O bond angles steadily increasing with increasing
NTE phonon frequency. It is asserted that this phenomenon is likely to provide
a more accurate explanation for NTE in many complex systems not yet studied. |
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DOI: | 10.48550/arxiv.1510.00361 |