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Zeitschrift für Kristallographie - Crystalline Materials

Editor-in-Chief: Pöttgen, Rainer

Ed. by Antipov, Evgeny / Bismayer, Ulrich / Boldyreva, Elena V. / Huppertz, Hubert / Petrícek, Václav / Tiekink, E. R. T.


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Elastic stiffness coefficients of thenardite and their pressure and temperature dependence

Dirk Arbeck1 / Eiken Haussühl* / Victor L. Vinograd2 / Björn Winkler3 / N. Paulsen4 / Siegfried Haussühl5 / Victor Milman6 / Julian D. Gale7

1Goehte Universität Frankfurt, Institut für Geowissenschaften, Frankfurt am Main, Deutschland

2Goethe Universtät Frankfurt, Institut für Geowissenschaften, Frankfurt, Deutschland

3Goethe Universität Frankfurt, Institut für Geowissenschaften, Frankfurt am Main, Deutschland

4Goehte Universität Frankfurt, Institut für Geowissenschaften, Frankfurt am Main, Deutschland

5Universität zu Köln, Institut für Kristallographie, Köln, Deutschland

6Accelrys Inc., Cambridge, Großbritannien

7Curtin University of Technology, Nanochemistry Research Institute, Department of Applied Chemistry, Perth, Western Australia, Australien

* Correspondence address: Goethe Universtät Frankfurt, Institut für Geowissenschaften, Altenhöferallee 1, 90438 Frankfurt, Deutschland,

Citation Information: Zeitschrift für Kristallographie - Crystalline Materials. Volume 227, Issue 8, Pages 503–513, ISSN (Print) 2194-4946, DOI: https://doi.org/10.1524/zkri.2012.1476, July 2012

Publication History

Published Online:
2012-07-16

Abstract

The elastic stiffness coefficients, cij, of orthorhombic Na2SO4 thenardite (space group Fddd) were measäured 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.

Keywords: Thenardite; elasticity; piezoelastic constants; DFT; Na2SO4

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