Structural and vibrational properties of methane up to 71 GPa

DOI DOI DOI DOI HANDLE ほか3件をすべて表示 一部だけ表示 被引用文献1件 オープンアクセス
  • Maxim Bykov
    Earth and Planets Laboratory, Carnegie Institution of Washington, 5251 Broad Branch Road NW, Washington, DC 20015, USA
  • Elena Bykova
    Earth and Planets Laboratory, Carnegie Institution of Washington, 5251 Broad Branch Road NW, Washington, DC 20015, USA
  • Chris J. Pickard
    Department of Materials Science & Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS, United Kingdom
  • Miguel Martinez-Canales
    School of Physics and Astronomy and CSEC, University of Edinburgh, Peter Guthrie Tait Road, Edinburgh EH9 3FD, United Kingdom
  • Konstantin Glazyrin
    Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany
  • Jesse S. Smith
    HPCAT, X-ray Science Division, Argonne National Laboratory, Argonne, Illinois 60439, USA
  • Alexander F. Goncharov
    Earth and Planets Laboratory, Carnegie Institution of Washington, 5251 Broad Branch Road NW, Washington, DC 20015, USA
  • Apollo - University of Cambridge Repository

書誌事項

公開日
2021-11-08
権利情報
  • https://link.aps.org/licenses/aps-default-license
  • https://link.aps.org/licenses/aps-default-accepted-manuscript-license
DOI
  • 10.1103/physrevb.104.184105
  • 10.48550/arxiv.2110.07490
  • 10.3204/pubdb-2021-04385
  • 10.17863/cam.77999
公開者
American Physical Society (APS)

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説明

Single-crystal synchrotron X-ray diffraction, Raman spectroscopy, and first principles calculations have been used to identify the structure of the high-pressure (HP) phase of molecular methane above 20 GPa up to 71 GPa. The structure of HP phase is trigonal R3, which can be represented as a distortion of the cubic phase B, previously documented at 7-15 GPa and confirmed here. The positions of hydrogen atoms in HP phase have been 19 obtained from first principles calculations. The molecules occupy four different crystallographic sites in phases B and eleven sites in the HP phase, which result in splitting of molecular stretching modes detected in Raman spectroscopy and assigned here based on 22 a good agreement with the Raman spectra calculated from the first principles.

29 pages, 7 figures, 3 tables, supplemental material

収録刊行物

  • Physical Review B

    Physical Review B 104 (18), 184105-, 2021-11-08

    American Physical Society (APS)

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