Atomic and electronic structures of an extremely fragile liquid

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, Yasuhiro Watanabe and Takeshi Usuki
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Shinji Kohara: Japan Synchrotron Radiation Research Institute/SPring-8
Jaakko Akola: Tampere University of Technology
Leonid Patrikeev: Tampere University of Technology
Matti Ropo: Tampere University of Technology
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
Jumpei Yahiro: Japan Synchrotron Radiation Research Institute/SPring-8
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

Nature Communications, 2014, vol. 5, issue 1, 1-8

Abstract: 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.

Date: 2014
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DOI: 10.1038/ncomms6892

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