期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 27, 期 18, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/27/18/185401
关键词
Y2W3O12; negative thermal expansion; lattice dynamics; gruneisen parameter; flexibility modelling
资金
- NERC [NE/I528277/1]
- Innovate UK [KTP009358]
- CrystalMaker Software Ltd
- EPSRC [EP/F067496]
- Office of Science and Technology through EPSRC's High End Computing Programme
A simulation study of negative thermal expansion in Y2W3O12 was carried out using calculations of phonon dispersion curves through the application of density functional perturbation theory. The mode eigenvectors were mapped onto flexibility models and results compared with calculations of the mode Gruneisen parameters. It was found that many lower-frequency phonons contribute to negative thermal expansion in Y2W3O12, all of which can be described in terms of rotations of effectively rigid WO4 tetrahedra and Y-O rods. The results are strikingly different from previous phonon studies of higher-symmetry materials that show negative thermal expansion.
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