Atomic and electronic structures of an extremely fragile liquid
Tutkimustuotos › › vertaisarvioitu
|DOI - pysyväislinkit|
|Tila||Julkaistu - 2014|
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.