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Ultrahigh-pressure crystallographic passage towards metallic hydrogen

Author

Listed:
  • Cheng Ji

    (Center for High Pressure Science and Technology Advanced Research
    Shanghai Advanced Research in Physical Sciences)

  • Bing Li

    (Center for High Pressure Science and Technology Advanced Research)

  • Jie Luo

    (Jilin University
    Jilin University)

  • Yongsheng Zhao

    (Center for High Pressure Science and Technology Advanced Research
    Deutsches Elektronen-Synchrotron)

  • Yuan Liu

    (Jilin University
    Jilin University)

  • Konstantin Glazyrin

    (Deutsches Elektronen-Synchrotron)

  • Alexander Björling

    (Lund University)

  • Lucas A. B. Marçal

    (Lund University
    Brazilian Center for Research in Energy and Materials)

  • Maik Kahnt

    (Lund University)

  • Sebastian Kalbfleisch

    (Lund University)

  • Wenjun Liu

    (Argonne National Laboratory)

  • Yang Gao

    (Center for High Pressure Science and Technology Advanced Research)

  • Junyue Wang

    (Center for High Pressure Science and Technology Advanced Research)

  • Wendy L. Mao

    (Stanford University
    SLAC National Accelerator Laboratory)

  • Hanyu Liu

    (Jilin University
    Jilin University
    Jilin University)

  • Yanming Ma

    (Jilin University
    Jilin University
    Jilin University)

  • Yang Ding

    (Center for High Pressure Science and Technology Advanced Research)

  • Wenge Yang

    (Center for High Pressure Science and Technology Advanced Research)

  • Ho-Kwang Mao

    (Center for High Pressure Science and Technology Advanced Research
    Shanghai Advanced Research in Physical Sciences)

Abstract

The structural evolution of molecular hydrogen H2 under multi-megabar compression and its relation to atomic metallic hydrogen is a key unsolved problem in condensed-matter physics. Although dozens of crystal structures have been proposed by theory1–4, only one, the simple hexagonal-close-packed (hcp) structure of only spherical disordered H2, has been previously confirmed in experiments5. Through advancing nano-focused synchrotron X-ray probes, here we report the observation of the transition from hcp H2 to a post-hcp structure with a six-fold larger supercell at pressures above 212 GPa, indicating the change of spherical H2 to various ordered configurations. Theoretical calculations based on our XRD results found a time-averaged structure model in the space group $$P\bar{6}2c$$ P 6 ¯ 2 c with alternating layers of spherically disordered H2 and new graphene-like layers consisting of H2 trimers (H6) formed by the association of three H2 molecules. This supercell has not been reported by any previous theoretical study for the post-hcp phase, but is close to a number of theoretical models with mixed-layer structures. The evidence of a structural transition beyond hcp establishes the trend of H2 molecular association towards polymerization at extreme pressures, giving clues about the nature of the molecular-to-atomic transition of metallic hydrogen. Considering the spectroscopic behaviours that show strong vibrational and bending peaks of H2 up to 400 GPa, it would be prudent to speculate the continuation of hydrogen molecular polymerization up to its metallization.

Suggested Citation

  • Cheng Ji & Bing Li & Jie Luo & Yongsheng Zhao & Yuan Liu & Konstantin Glazyrin & Alexander Björling & Lucas A. B. Marçal & Maik Kahnt & Sebastian Kalbfleisch & Wenjun Liu & Yang Gao & Junyue Wang & We, 2025. "Ultrahigh-pressure crystallographic passage towards metallic hydrogen," Nature, Nature, vol. 641(8064), pages 904-909, May.
  • Handle: RePEc:nat:nature:v:641:y:2025:i:8064:d:10.1038_s41586-025-08936-w
    DOI: 10.1038/s41586-025-08936-w
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