Supplementary data for "Atomic and electronic structures of an extremely fragile liquid"

  • Shinji Kohara (Creator)
  • Jaakko Akola (Creator)
  • Leonid Patrikeev (Creator)
  • Matti Ropo (Creator)
  • Koji Ohara (Creator)
  • Masayoshi Itou (Creator)
  • Akihiko Fujiwara (Creator)
  • Jumpei Yahiro (Creator)
  • Junpei T. Okada (Creator)
  • Takehiko Ishikawa (Creator)
  • Akitoshi Mizuno (Creator)
  • Atsunobu Masuno (Creator)
  • Yasuhiro Watanabe (Creator)
  • Takeshi Usuki (Creator)



    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.
    Koska saatavilla2017
    JulkaisijaTampere University of Technology
    • Atomic and electronic structures of an extremely fragile liquid

      Julkaisun otsikon käännös: Atomic and electronic structures of an extremely fragile liquidKohara, S., Akola, J., Patrikeev, L., Ropo, M., Ohara, K., Itou, M., Fujiwara, A., Yahiro, J., Okada, J. T., Ishikawa, T., Mizuno, A., Masuno, A., Watanabe, Y. & Usuki, T., 2014, julkaisussa: Nature Communications. 5, 5892.

      Tutkimustuotos: ArtikkeliScientificvertaisarvioitu

      37 Sitaatiot (Scopus)

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