@article{3f7685f8fc444eb2874513d3dabd68e8,
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, ZrO 2, at an atomistic and electronic level. The Bhatia-Thornton number-number structure factor of ZrO 2 does not show a first sharp diffraction peak. The atomic structure comprises ZrO 5, ZrO 6 and ZrO 7 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 ZrO 2 is an extremely fragile liquid.",
author = "Shinji Kohara and Jaakko Akola and Leonid Patrikeev and Matti Ropo and Koji Ohara and Masayoshi Itou and Akihiko Fujiwara and Jumpei Yahiro and Okada, {Junpei T.} and Takehiko Ishikawa and Akitoshi Mizuno and Atsunobu Masuno and Yasuhiro Watanabe and Takeshi Usuki",
note = "Funding Information: Discussions with A. Takada, S. Takeda and M. Watanabe are gratefully appreciated. We are also grateful to A. Takada for providing l-SiO2 data and to J.W.E. Drewitt, S. Jahn and L. Hennet for providing l-CaAl2O4 data. We thank R.O. Jones for a critical reading of the manuscript. The synchrotron radiation experiments were carried out with the approval of the Japan Synchrotron Radiation Research Institute (Proposals 2009A1059, 2009B2100, 2009B2103, 2011A2050, 2011B1186, 2011B2087, 2012A1214, 2012B1183 and 2012B1974), and the DF–MD calculations were carried out on the Cray XT4/XT5 computers at CSC—the IT Center for Science Ltd, Finland, Juropa (Xeon 5570) computer in the Forschungszentrum J{\"u}lich, Germany, and Cray XC30 in Japan Advanced Institute of Science and Technology, Japan. This work was supported by a Grant-in-Aid for Scientific Research on Innovative Areas (24310075 and 24350111) from the Ministry of Education, Culture, Sports, Science and Technology of Japan. J.A. acknowledges financial support from the Academy of Finland through its Centres of Excellence Program (Project 251748). Publisher Copyright: {\textcopyright} 2014 Macmillan Publishers Limited. All rights reserved.",
year = "2014",
doi = "10.1038/ncomms6892",
language = "English",
volume = "5",
journal = "Nature Communications",
issn = "2041-1723",
publisher = "Nature Publishing Group",
}