publication . Article . Preprint . 2015

Simulation study of negative thermal expansion in yttrium tungstate Y2W3O12.

Rimmer, Leila H N; Dove, Martin T;
Open Access
  • Published: 16 Apr 2015 Journal: Journal of Physics: Condensed Matter, volume 27, page 185,401 (issn: 0953-8984, eissn: 1361-648X, Copyright policy)
  • Publisher: IOP Publishing
Abstract
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.
Subjects
free text keywords: General Materials Science, Condensed Matter Physics, Condensed Matter - Materials Science
Related Organizations
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