Atomic and electronic structures of an extremely fragile liquid

نویسندگان

  • 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
  • Takeshi Usuki
چکیده

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.

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عنوان ژورنال:

دوره 5  شماره 

صفحات  -

تاریخ انتشار 2014