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

Research output: Contribution to journalArticleScientificpeer-review

35 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 languageEnglish
Article number5892
Number of pages8
JournalNature Communications
Volume5
DOIs
Publication statusPublished - 2014
MoE publication typeA1 Journal article-refereed

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