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
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.
free text keywords: General Materials Science, Condensed Matter Physics, Condensed Matter - Materials Science
Related Organizations
54 references, page 1 of 4

[1] Barrera G D, Bruno J A O, Barron T H K and Allan N L 2005 Negative thermal expansion. Journal of Physics: Condensed Matter 17 R217{R252

[2] Romao C P, Miller K J, Whitman C A, White M A and Marinkovic B A 2013 Comprehensive inorganic chemistry II, (Elsevier, Amsterdam) Chap. 4.07, Negative Thermal Expansion (Thermomiotic) Materials, pp. 127{151

[3] Lind C 2012 Two decades of negative thermal expansion research: Where do we stand? Materials 5 1125{1154 [OpenAIRE]

[4] Takenaka K 2012 Negative thermal expansion materials: technological key for control of thermal expansion. Science and Technology of Advanced Materials 13 013001

[5] Miller W, Smith C, Mackenzie D and Evans K 2009 Negative thermal expansion: a review. Journal of Materials Science 44 5441{5451

[6] Carpenter M A, Salje E K H, Graeme-Barber A, Wruck B, Dove M T and Knight K S 1998 Calibration of excess thermodynamic properties and elastic constant variations due to the $ phase transition in quartz. American Mineralogist 83 2{22

[7] Welche P R L, Heine V and Dove M T 1998 Negative thermal expansion in beta-quartz. Physics and Chemistry of Minerals 26 63{77

[8] Tiano W, Dapiaggi M and Artioli G 2003 Thermal expansion in cuprite-type structures from 10 K to decomposition temperature: Cu2O and Ag2O. Journal of Applied Crystallography 36 1461{1463 [OpenAIRE]

[9] Sanson A, Rocca F, Dalba G, Fornasini P and Grisenti R 2006 Negative thermal expansion and local dynamics in Cu2O and Ag2O. Physical Review B 73 214305 [OpenAIRE]

[10] Gupta M K, Mittal R, Chaplot S L and Rols S 2014 Phonons, nature of bonding, and their relation to anomalous thermal expansion behavior of M2O (M = Au, Ag, Cu). Journal of Applied Physics 115 093507

[11] Rimmer L H N, Dove M T, Winkler B, Wilson D J, Refson K and Goodwin A L 2014 Framework exibility and the negative thermal expansion mechanism of copper(I) oxide Cu2O. Physical Review B 89 214115

[12] Greve B K, Martin K L, Lee P L, Chupas P J, Chapman K W and Wilkinson A P 2010 Pronounced negative thermal expansion from a simple structure: cubic ScF3. Journal of the American Chemical Society 132 15496{15498

[13] Li C W, Tang X, Munoz J A, Keith J B, Tracy S J, Abernathy D L, Fultz B 2011 Structural relationship between negative thermal expansion and quartic anharmonicity of cubic ScF3. Physical Review B 107 195504

[14] Mary T A, Evans J S O, Vogt T and Sleight A W 1996 Negative thermal expansion from 0.3 to 1050 Kelvin in ZrW2O8. Science 272 90{92 [OpenAIRE]

[15] Pryde A K A, Hammonds K D, Dove M T, Heine V, Gale J D and Warren M C 1996 Origin of the negative thermal expansion in ZrW2O8 and ZrV2O7. Journal of Physics: Condensed Matter 8 10973{10982

54 references, page 1 of 4
Powered by OpenAIRE Research Graph
Any information missing or wrong?Report an Issue