Journal Article

FZJ-2015-03804

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Atomic and electronic structures of an extremely fragile liquid

Kohara, S. (Corresponding Author) ; Akola, J.FZJ* ; Patrikeev, L. ; Ropo, M. ; Ohara, K. ; Itou, M. ; Fujiwara, A. ; Yahiro, J. ; Okada, J. T. ; Ishikawa, T. ; Mizuno, A. ; Masuno, A. ; Watanabe, Y. ; Usuki, T.

2014
Nature Publishing Group London

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Please use a persistent id in citations: http://hdl.handle.net/2128/8849  doi:10.1038/ncomms6892

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.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)

Research Program(s):

1. 422 - Spin-based and quantum information (POF2-422) (POF2-422)

Appears in the scientific report 2015

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Database coverage:
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