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dc.contributor.authorArbeck, D.
dc.contributor.authorHaussuhl, E.
dc.contributor.authorVinograd, V.
dc.contributor.authorWinkler, B.
dc.contributor.authorPaulsen, N.
dc.contributor.authorHaussuhl, S.
dc.contributor.authorMilman, V.
dc.contributor.authorGale, Julian
dc.date.accessioned2017-01-30T10:29:21Z
dc.date.available2017-01-30T10:29:21Z
dc.date.created2012-09-30T20:00:16Z
dc.date.issued2012
dc.identifier.citationArbeck, Dirk and Haussuhl, Eiken and Vinograd, Victor L. and Winkler, Bjorn and Paulsen, Natalia and Haussuhl, Siegfried and Milman, Victor and Gale, Julian D. 2012. Elastic stiffness coefficients of thenardite and their pressure and temperature dependence. Zeitschrift fur Kristallographie / New Crystal Structures. 227: pp. 503-513.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/3198
dc.identifier.doi10.1524/zkri.2012.1476
dc.description.abstract

The elastic stiffness coefficients, cij , of orthorhombic Na2SO4 thenardite (space group Fddd) were measured with an ultrasonic plane wave technique at ambient temperature as a function of hydrostatic pressure in the range of 0.1 – 70 MPa. The variation of the cij in the range of 1 – 5000 MPa was studied with density functional theory (DFT) based calculations. The experimental results and the DFT calculations were used to derive a force-field model, which was then employed to compute lattice parameters and elastic stiffness tensors of thenardite and of two other Na2SO4 polymorphs as functions of the temperature based on quasi-harmonic lattice dynamics. The structural parameters of the three polymorphs measured at high temperatures are reproduced to within 1.7% by the present calculations. Phases II (space group Pbnm) and III (Cmcm) appear to have significantly higher entropies than thenardite in agreement with their metastable formation at higher temperatures.

dc.publisherR Oldenbourg Verlag
dc.titleElastic stiffness coefficients of thenardite and their pressure and temperature dependence
dc.typeJournal Article
dcterms.source.volume227
dcterms.source.startPage503
dcterms.source.endPage513
dcterms.source.issn00442968
dcterms.source.titleZeitschrift fuer Kristallographie - New Crystal Structures
curtin.note

Copyright © 2012 Oldenbourg Wissenschaftsverlag

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curtin.accessStatusOpen access


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