Elastic stiffness coefficients of thenardite and their pressure and temperature dependence
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 st...
| Main Authors: | , , , , , , , |
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| Format: | Journal Article |
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R Oldenbourg Verlag
2012
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| Online Access: | http://hdl.handle.net/20.500.11937/3198 |
| _version_ | 1848744165776556032 |
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| author | Arbeck, D. Haussuhl, E. Vinograd, V. Winkler, B. Paulsen, N. Haussuhl, S. Milman, V. Gale, Julian |
| author_facet | Arbeck, D. Haussuhl, E. Vinograd, V. Winkler, B. Paulsen, N. Haussuhl, S. Milman, V. Gale, Julian |
| author_sort | Arbeck, D. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T05:57:08Z |
| format | Journal Article |
| id | curtin-20.500.11937-3198 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T05:57:08Z |
| publishDate | 2012 |
| publisher | R Oldenbourg Verlag |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-31982017-09-13T16:01:58Z Elastic stiffness coefficients of thenardite and their pressure and temperature dependence Arbeck, D. Haussuhl, E. Vinograd, V. Winkler, B. Paulsen, N. Haussuhl, S. Milman, V. Gale, Julian 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. 2012 Journal Article http://hdl.handle.net/20.500.11937/3198 10.1524/zkri.2012.1476 R Oldenbourg Verlag fulltext |
| spellingShingle | Arbeck, D. Haussuhl, E. Vinograd, V. Winkler, B. Paulsen, N. Haussuhl, S. Milman, V. Gale, Julian Elastic stiffness coefficients of thenardite and their pressure and temperature dependence |
| title | Elastic stiffness coefficients of thenardite and their pressure and temperature dependence |
| title_full | Elastic stiffness coefficients of thenardite and their pressure and temperature dependence |
| title_fullStr | Elastic stiffness coefficients of thenardite and their pressure and temperature dependence |
| title_full_unstemmed | Elastic stiffness coefficients of thenardite and their pressure and temperature dependence |
| title_short | Elastic stiffness coefficients of thenardite and their pressure and temperature dependence |
| title_sort | elastic stiffness coefficients of thenardite and their pressure and temperature dependence |
| url | http://hdl.handle.net/20.500.11937/3198 |