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Atomic and electronic structures of an extremely fragile liquid

Author

Listed:
  • Shinji Kohara

    (Japan Synchrotron Radiation Research Institute/SPring-8
    Schools of Materials Science, Japan Advanced Institute of Science and Technology)

  • Jaakko Akola

    (Tampere University of Technology
    COMP Centre of Excellence, Aalto University
    Peter-Grünberg-Institut PGI-1, Forschungszentrum Jülich)

  • Leonid Patrikeev

    (Tampere University of Technology
    Faculty of Technology, Lappeenranta University of Technology)

  • Matti Ropo

    (Tampere University of Technology
    COMP Centre of Excellence, Aalto University)

  • Koji Ohara

    (Japan Synchrotron Radiation Research Institute/SPring-8)

  • Masayoshi Itou

    (Japan Synchrotron Radiation Research Institute/SPring-8)

  • Akihiko Fujiwara

    (Japan Synchrotron Radiation Research Institute/SPring-8
    Schools of Materials Science, Japan Advanced Institute of Science and Technology)

  • Jumpei Yahiro

    (Japan Synchrotron Radiation Research Institute/SPring-8
    Graduated School of Sciences, Kyushu University)

  • Junpei T. Okada

    (Institute of Space and Astronautical Science (ISAS), Japan Aerospace Exploration Agency (JAXA))

  • Takehiko Ishikawa

    (Institute of Space and Astronautical Science (ISAS), Japan Aerospace Exploration Agency (JAXA))

  • Akitoshi Mizuno

    (Gakushuin University)

  • Atsunobu Masuno

    (Institute of Industrial Science, The University of Tokyo)

  • Yasuhiro Watanabe

    (Institute of Industrial Science, The University of Tokyo)

  • Takeshi Usuki

    (Graduate School of Science and Engineering, Yamagata University)

Abstract

The structure of high-temperature liquids is an important topic for understanding the fragility of liquids. Here we report the structure of a high-temperature non-glass-forming oxide liquid, ZrO2, at an atomistic and electronic level. The Bhatia–Thornton number–number structure factor of ZrO2 does not show a first sharp diffraction peak. The atomic structure comprises ZrO5, ZrO6 and ZrO7 polyhedra with a significant contribution of edge sharing of oxygen in addition to corner sharing. The variety of large oxygen coordination and polyhedral connections with short Zr–O bond lifetimes, induced by the relatively large ionic radius of zirconium, disturbs the evolution of intermediate-range ordering, which leads to a reduced electronic band gap and increased delocalization in the ionic Zr–O bonding. The details of the chemical bonding explain the extremely low viscosity of the liquid and the absence of a first sharp diffraction peak, and indicate that liquid ZrO2 is an extremely fragile liquid.

Suggested Citation

  • Shinji Kohara & Jaakko Akola & Leonid Patrikeev & Matti Ropo & Koji Ohara & Masayoshi Itou & Akihiko Fujiwara & Jumpei Yahiro & Junpei T. Okada & Takehiko Ishikawa & Akitoshi Mizuno & Atsunobu Masuno , 2014. "Atomic and electronic structures of an extremely fragile liquid," Nature Communications, Nature, vol. 5(1), pages 1-8, December.
    • Handle: RePEc:nat:natcom:v:5:y:2014:i:1:d:10.1038_ncomms6892
    DOI: 10.1038/ncomms6892
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