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Phonon mechanism for the negative thermal expansion of zirconium tungstate, ZrW 2 O 8 .
- Source :
-
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2023 Jun 28; Vol. 25 (25), pp. 16753-16762. Date of Electronic Publication: 2023 Jun 28. - Publication Year :
- 2023
-
Abstract
- Negative thermal expansion (NTE) in ZrW <subscript>2</subscript> O <subscript>8</subscript> 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 NTE in this material. Instead it was found that the NTE in ZrW <subscript>2</subscript> O <subscript>8</subscript> is driven, not by a single mechanism, but by wide bands of phonons that resemble vibrations of near-rigid WO <subscript>4</subscript> 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.
Details
- Language :
- English
- ISSN :
- 1463-9084
- Volume :
- 25
- Issue :
- 25
- Database :
- MEDLINE
- Journal :
- Physical chemistry chemical physics : PCCP
- Publication Type :
- Academic Journal
- Accession number :
- 37326595
- Full Text :
- https://doi.org/10.1039/d3cp01606d