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; Takeshi Usuki

doi:10.1038/ncomms6892

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, Takeshi Usuki

^*Corresponding author for this work

Department of Applied Physics

Research output: Contribution to journal › Article › Scientific › peer-review

55 Citations (Scopus)

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.

Original language	English
Article number	5892
Number of pages	8
Journal	Nature Communications
Volume	5
DOIs	https://doi.org/10.1038/ncomms6892
Publication status	Published - 2014
MoE publication type	A1 Journal article-refereed

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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",

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Atomic and electronic structures of an extremely fragile liquid. / Kohara, Shinji; Akola, Jaakko; Patrikeev, Leonid; Ropo, Matti; Ohara, Koji; Itou, Masayoshi; Fujiwara, Akihiko; Yahiro, Jumpei; Okada, Junpei T.; Ishikawa, Takehiko; Mizuno, Akitoshi; Masuno, Atsunobu; Watanabe, Yasuhiro; Usuki, Takeshi.

In: Nature Communications, Vol. 5, 5892, 2014.

Research output: Contribution to journal › Article › Scientific › peer-review

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AU - Kohara, Shinji

AU - Akola, Jaakko

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AU - Itou, Masayoshi

AU - Fujiwara, Akihiko

AU - Yahiro, Jumpei

AU - Okada, Junpei T.

AU - Ishikawa, Takehiko

AU - Mizuno, Akitoshi

AU - Masuno, Atsunobu

AU - Watanabe, Yasuhiro

AU - Usuki, Takeshi

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N2 - 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.

AB - 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.

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Atomic and electronic structures of an extremely fragile liquid

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