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Crystal structure of CaSiO3 perovskite at 28–62 GPa and 300 K under quasi-hydrostatic stress conditions

  • Huawei Chen EMAIL logo , Sang-Heon Shim , Kurt Leinenweber , Vitali Prakapenka , Yue Meng and Clemens Prescher
Published/Copyright: February 28, 2018
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American Mineralogist
From the journal American Mineralogist Volume 103 Issue 3

Abstract

To find the thermodynamically stable crystal structure of CaSiO3 perovskite (CaPv) at high pressure and 300 K, we have conducted synchrotron X-ray diffraction (XRD) on thermally stress-annealed samples in a Ne pressure medium in the diamond-anvil cell at 28–62 GPa. Rietveld refinements of the diffraction patterns are significantly improved in fitting the positions and intensities of the split lines of CaPv if the starting model is a tetragonal perovskite-type structure with the SiO6 octahedral rotation around the tetragonal c-axis. The result is in contrast with other previous experiments, but is consistent with first-principles calculations, reconciling the discrepancy between computations and experiments on the crystal structure of CaPv. We attribute the observed difference to the formation of the thermodynamically more stable phase under improved stress conditions in our experiments. Our fitting shows that the bulk modulus of CaPv is 223 ± 6 GPa when its pressure derivative fixed to 4, which is also consistent with first-principles calculations. The previous observations of the diffraction patterns of CaPv inconsistent with the first-principles studies could be due to the formation of a metastable crystal structure of CaPv under elevated deviatoric stresses.

Keywords: CaSiO3 perovskite; crystal structure; hydrostatic stress; X-ray diffraction; equation of state

Acknowledgements

We thank two anonymous reviewers and S. Speziale for helping us to improve this paper. The results reported herein benefitted from collaborations and/or information exchange within NASA’s Nexus for Exoplanet System Science (NExSS) research coordination network sponsored by NASA’s Science Mission Directorate. This work was supported by NSF grants EAR1321976 and EAR1401270 to S.H.S. The synchrotron experiments were conducted at GSECARS and HPCAT, Advanced Photon Source (APS), and Argonne National Laboratory. GSECARS is supported by NSF-Earth Science (EAR-1128799) and DOE-GeoScience (DE-FG02-94ER14466). HPCAT is supported by DOE-NNSA (DE-NA0001974), DOE-BES (DE-FG02-99ER45775), and NSF. A.P.S. is supported by DOE-BES, under contract DE-AC02-06CH11357. The experimental data for EOS are available in Table 1. Other data for this paper are available by contacting SHDShim@asu.edu.

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Received: 2017-1-24
Accepted: 2017-11-10
Published Online: 2018-2-28
Published in Print: 2018-3-26

© 2018 Walter de Gruyter GmbH, Berlin/Boston

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https://doi.org/10.2138/am-2018-6087
Keywords for this article
CaSiO3 perovskite; crystal structure; hydrostatic stress; X-ray diffraction; equation of state

Articles in the same Issue

  1. Highlights and Breakthroughs
  2. Titan mineralogy: A window on organic mineral evolution
  3. Outlooks in Earth and Planetary Materials
  4. Prospects for mineralogy on Titan
  6. Biodegradabiliy of spherical mesoporous silica particles (MCM-41) in simulated body fluid (SBF)
  8. Modeling of trace elemental zoning patterns in accessory minerals with emphasis on the origin of micrometer-scale oscillatory zoning in zircon
  10. Experimental calibration and implications of olivine-melt vanadium oxybarometry for hydrous basaltic arc magmas
  12. IR spectroscopy and OH− in silicate garnet: The long quest to document the hydrogarnet substitution
  14. A mineralogical archive of the biogeochemical sulfur cycle preserved in the subsurface of the Río Tinto system
  16. Water diffusion in silica glass through pathways formed by hydroxyls
  18. A new optical cell for in situ Raman spectroscopy, and its application to study sulfur-bearing fluids at elevated pressures and temperatures
  20. Observations on three-dimensional measurement of confined fission track lengths in apatite using digital imagery
  22. Revision of the CaCO3–MgCO3 phase diagram at 3 and 6 GPa
  24. Redox-controlled dissolution of monazite in fluids and implications for phase stability in the lithosphere
  26. Crystal structure of CaSiO3 perovskite at 28–62 GPa and 300 K under quasi-hydrostatic stress conditions
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  30. Submicrometer yttrian zircon coating and arborescent aeschynite microcrystals on truncated bipyramidal anatase: An electron microscopy study of miarolitic cavities in the Cuasso al Monte granophyre (Varese, Italy)
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