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 |
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Article number | 5892 |
Number of pages | 8 |
Journal | Nature Communications |
Volume | 5 |
DOIs | |
Publication status | Published - 2014 |
MoE publication type | A1 Journal article-refereed |