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Metastable silica high pressure polymorphs as structural proxies of deep Earth silicate melts

Bykova, E. and Bykov, M. and Černok, A. and Tidholm, J. and Simak, S. I. and Hellman, O. and Belov, M. P. and Abrikosov, I. A. and Liermann, H.-P. and Hanfland, M. and Prakapenka, V. B. and Prescher, C. and Dubrovinskaia, N. and Dubrovinsky, L. (2018) Metastable silica high pressure polymorphs as structural proxies of deep Earth silicate melts. Nature Communications, 9 . Art. No. 4789. ISSN 2041-1723. PMCID PMC6237875. https://resolver.caltech.edu/CaltechAUTHORS:20181119-100443947

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Abstract

Modelling of processes involving deep Earth liquids requires information on their structures and compression mechanisms. However, knowledge of the local structures of silicates and silica (SiO2) melts at deep mantle conditions and of their densification mechanisms is still limited. Here we report the synthesis and characterization of metastable high-pressure silica phases, coesite-IV and coesite-V, using in situ single-crystal X-ray diffraction and ab initio simulations. Their crystal structures are drastically different from any previously considered models, but explain well features of pair-distribution functions of highly densified silica glass and molten basalt at high pressure. Built of four, five-, and six-coordinated silicon, coesite-IV and coesite-V contain SiO_6 octahedra, which, at odds with 3rd Pauling’s rule, are connected through common faces. Our results suggest that possible silicate liquids in Earth’s lower mantle may have complex structures making them more compressible than previously supposed.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1038/s41467-018-07265-zDOIArticle
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6237875PubMed CentralArticle
ORCID:
AuthorORCID
Bykov, M.0000-0003-0248-1728
Černok, A.0000-0002-9884-6535
Simak, S. I.0000-0002-1320-389X
Hellman, O.0000-0002-3453-2975
Liermann, H.-P.0000-0001-5039-1183
Prakapenka, V. B.0000-0001-9270-2330
Additional Information:© The Author(s) 2018. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. Received 07 May 2018; Accepted 19 October 2018; Published 15 November 2018. Data availability: The X-ray crystallographic coordinates for structures reported in this article have been deposited at the Inorganic Crystal Structure Database (ICSD) under deposition number CSD (1860556–1860561). These data can be obtained from CCDC’s and FIZ Karlsruhe’s free service for viewing and retrieving structures (https://www.ccdc.cam.ac.uk/structures/). The crystallographic information (CIF-files and the corresponding CheckCIF reports) is also available as Supplementary Data 1–12. N.D. and L.D. thank the German Research Foundation [Deutsche Forschungsgemeinschaft (DFG)] and the Federal Ministry of Education and Research [Bundesministerium für Bildung und Forschung (BMBF), Germany] for financial support: projects No. DU 954-11/1, No. DU 393-9/2, and No. DU 393-10/1 (DFG) and Grant No. 5K16WC1 (BMBF). Portions of this work were performed at GeoSoilEnviroCARS (The University of Chicago, Sector 13), Advanced Photon Source (APS), Argonne National Laboratory. GeoSoilEnviroCARS is supported by the National Science Foundation—Earth Sciences (EAR—1634415) and Department of Energy- GeoSciences (DE-FG02-94ER14466). This research used resources of the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. A.C. acknowledges support by The Elite Network of Bavaria through the program Oxides. I.A.A., J.T., O.H., and S.I.S. are grateful to the support provided by the Swedish Research Council projects No 2015-04391, 2014-4750, and 637-2013-7296. Support from the Swedish Government Strategic Research Areas in Materials Science on Functional Materials at Linköping University (Faculty Grant SFO-Mat-LiU No 2009-00971) and the Swedish e-Science Research Centre (SeRC) is gratefully acknowledged. Theoretical analysis of structural properties was supported by the Ministry of Education and Science of the Russian Federation (Grant No. 14.Y26.31.0005). Simulations of the lattice vibrations were supported by the Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST “MISIS” (No. K2-2017-080) implemented by a governmental decree dated 16 March 2013, No. 211. Calculations have been carried out at the Swedish National Infrastructure for Computing (SNIC) and at the computer cluster at NUST “MISIS”. Author Contributions: L.D. and N.D. proposed the research and did the project planning. A.C. provided the samples. E.B., A.C., and M.B. selected the single crystals. A.C., E.B., M.B., and L.D. prepared the high-pressure experiments. E.B., M.B., A.C., L.D., H.-P.L., M.H., V.P., and C.P., conducted single-crystal X-ray diffraction experiments. E.B. and M.B. analyzed the single-crystal X-ray diffraction data. I.A.A. planned and supervised theoretical calculations. J.T., O.H., S.I.S., M.Be., and I.A.A. conducted ab initio calculations. E.B., M.B., L.D., N.D., and I.A.A. interpreted the results. E.B. and L.D. wrote the paper with contributions of all authors. The authors declare no competing interests.
Funders:
Funding AgencyGrant Number
Deutsche Forschungsgemeinschaft (DFG)DU 954-11/1
Deutsche Forschungsgemeinschaft (DFG)DU 393-9/2
Deutsche Forschungsgemeinschaft (DFG)DU 393-10/1
Bundesministerium für Bildung und Forschung (BMBF)5K16WC1
NSFEAR-1634415
Department of Energy (DOE)DE-FG02-94ER14466
Department of Energy (DOE)DE-AC02-06CH11357
Elite Network of BavariaUNSPECIFIED
Swedish Research Council2015-04391
Swedish Research Council2014-4750
Swedish Research Council637-2013-7296
Linköping UniversitySFO-Mat-LiU No 2009-00971
Swedish e-Science Research CentreUNSPECIFIED
Ministry of Education and Science of the Russian Federation14.Y26.31.0005
Ministry of Education and Science of the Russian FederationK2-2017-080
PubMed Central ID:PMC6237875
Record Number:CaltechAUTHORS:20181119-100443947
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20181119-100443947
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:91007
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:19 Nov 2018 18:31
Last Modified:09 Mar 2020 13:19

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