title: Atomic and electronic structures of an extremely fragile liquid.
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.
authors.affiliation: 1] Research and Utilization Division, Japan Synchrotron Radiation Research Institute/SPring-8, 1-1-1 Kouto, Sayo-cho, Sayo, Hyogo 679-5198, Japan [2] Schools of Materials Science, Japan Advanced Institute of Science and Technology, Nomi, Ishikawa 923-1291, Japan.
authors.forename: Shinji
authors.initials: S
authors.lastname: Kohara
authors.affiliation: 1] Department of Physics, Tampere University of Technology, PO Box 692, FI-33101 Tampere, Finland [2] COMP Centre of Excellence, Department of Applied Physics, Aalto University, FI-00076 Aalto, Finland [3] Peter-Grünberg-Institut PGI-1, Forschungszentrum Jülich, D-52425 Jülich, Germany.
authors.forename: Jaakko
authors.initials: J
authors.lastname: Akola
authors.affiliation: 1] Department of Physics, Tampere University of Technology, PO Box 692, FI-33101 Tampere, Finland [2] Department of Mathematics and Physics, Faculty of Technology, Lappeenranta University of Technology, PO Box 20, FI-53851 Lappeenranta, Finland.
authors.forename: Leonid
authors.initials: L
authors.lastname: Patrikeev
authors.affiliation: 1] Department of Physics, Tampere University of Technology, PO Box 692, FI-33101 Tampere, Finland [2] COMP Centre of Excellence, Department of Applied Physics, Aalto University, FI-00076 Aalto, Finland.
authors.forename: Matti
authors.initials: M
authors.lastname: Ropo
authors.affiliation: Research and Utilization Division, Japan Synchrotron Radiation Research Institute/SPring-8, 1-1-1 Kouto, Sayo-cho, Sayo, Hyogo 679-5198, Japan.
authors.forename: Koji
authors.initials: K
authors.lastname: Ohara
authors.affiliation: Research and Utilization Division, Japan Synchrotron Radiation Research Institute/SPring-8, 1-1-1 Kouto, Sayo-cho, Sayo, Hyogo 679-5198, Japan.
authors.forename: Masayoshi
authors.initials: M
authors.lastname: Itou
authors.affiliation: 1] Research and Utilization Division, Japan Synchrotron Radiation Research Institute/SPring-8, 1-1-1 Kouto, Sayo-cho, Sayo, Hyogo 679-5198, Japan [2] Schools of Materials Science, Japan Advanced Institute of Science and Technology, Nomi, Ishikawa 923-1291, Japan.
authors.forename: Akihiko
authors.initials: A
authors.lastname: Fujiwara
authors.affiliation: 1] Research and Utilization Division, Japan Synchrotron Radiation Research Institute/SPring-8, 1-1-1 Kouto, Sayo-cho, Sayo, Hyogo 679-5198, Japan [2] Department of Condensed Matter Chemistry and Physics, Graduated School of Sciences, Kyushu University, Fukuoka 812-8581, Japan.
authors.forename: Jumpei
authors.initials: J
authors.lastname: Yahiro
authors.affiliation: Institute of Space and Astronautical Science (ISAS), Japan Aerospace Exploration Agency (JAXA), Tsukuba, Ibaraki 305-8505, Japan.
authors.forename: Junpei T
authors.initials: JT
authors.lastname: Okada
authors.affiliation: Institute of Space and Astronautical Science (ISAS), Japan Aerospace Exploration Agency (JAXA), Tsukuba, Ibaraki 305-8505, Japan.
authors.forename: Takehiko
authors.initials: T
authors.lastname: Ishikawa
authors.affiliation: Department of Physics, Gakushuin University, Toshima-ku, Tokyo 171-8588, Japan.
authors.forename: Akitoshi
authors.initials: A
authors.lastname: Mizuno
authors.affiliation: Institute of Industrial Science, The University of Tokyo, Meguro-ku, Tokyo 153-8505, Japan.
authors.forename: Atsunobu
authors.initials: A
authors.lastname: Masuno
authors.affiliation: Institute of Industrial Science, The University of Tokyo, Meguro-ku, Tokyo 153-8505, Japan.
authors.forename: Yasuhiro
authors.initials: Y
authors.lastname: Watanabe
authors.affiliation: Graduate School of Science and Engineering, Yamagata University, Yamagata 990-8560, Japan.
authors.forename: Takeshi
authors.initials: T
authors.lastname: Usuki