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Quantum distribution of protons in solid molecular hydrogen at megabar pressures

Author

Listed:
  • Hikaru Kitamura

    (Institute for Solid State Physics, University of Tokyo
    Department of Space Physics and Astronomy Rice University
    Los Alamos National Laboratory)

  • Shinji Tsuneyuki

    (Institute for Solid State Physics, University of Tokyo)

  • Tadashi Ogitsu

    (Institute for Solid State Physics, University of Tokyo
    National Center for Supercomputing Applications, University of Illinois at Urbana-Champaign)

  • Takashi Miyake

    (Joint Research Center for Atom Technology)

Abstract

Solid hydrogen, a simple system consisting only of protons and electrons, exhibits a variety of structural phase transitions at high pressures. Experimental studies1 based on static compression up to about 230 GPa revealed three relevant phases of solid molecular hydrogen: phase I (high-temperature, low-pressure phase), phase II (low-temperature phase) and phase III (high-pressure phase). Spectroscopic data suggest that symmetry breaking, possibly related to orientational ordering1,2, accompanies the transition into phases II and III. The boundaries dividing the three phases exhibit a strong isotope effect3, indicating that the quantum-mechanical properties of hydrogen nuclei are important. Here we report the quantum distributions of protons in the three phases of solid hydrogen, obtained by a first-principles path-integral molecular dynamics method. We show that quantum fluctuations of protons effectively hinder molecular rotation—that is, a quantum localization occurs. The obtained crystal structures have entirely different symmetries from those predicted by the conventional simulations which treat protons classically.

Suggested Citation

  • Hikaru Kitamura & Shinji Tsuneyuki & Tadashi Ogitsu & Takashi Miyake, 2000. "Quantum distribution of protons in solid molecular hydrogen at megabar pressures," Nature, Nature, vol. 404(6775), pages 259-262, March.
    • Handle: RePEc:nat:nature:v:404:y:2000:i:6775:d:10.1038_35005027
    DOI: 10.1038/35005027
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