TY  - JOUR
AU  - Kohara, Shinji
AU  - Akola, Jaakko
AU  - Patrikeev, Leonid
AU  - Ropo, Matti
AU  - Ohara, Koji
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
TI  - Atomic and electronic structures of an extremely fragile liquid
JO  - Nature Communications
VL  - 5
SN  - 2041-1723
CY  - London
PB  - Nature Publishing Group
M1  - FZJ-2015-03804
SP  - 5892
PY  - 2014
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, ​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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000347686900001
C6  - pmid:25520236
DO  - DOI:10.1038/ncomms6892
UR  - https://juser.fz-juelich.de/record/201509
ER  -