- Title
- Simulation of the ionic conductivity, thermal conductivity and thermotransport of doped zirconia using molecular dynamics
- Creator
- Momenzadeh, Leila; Belova, Irina V.; Murch, Graeme E.
- Relation
- ARC.DP170101812 http://purl.org/au-research/grants/arc/DP170101812 & DP200101969 http://purl.org/au-research/grants/arc/DP200101969
- Relation
- Computational Condensed Matter Vol. 28, no. e00583
- Publisher Link
- http://dx.doi.org/10.1016/j.cocom.2021.e00583
- Publisher
- Elsevier
- Resource Type
- journal article
- Date
- 2021
- Description
- This study focuses on a number of transport phenomena in yttria-stabilized zirconia (YSZ). A molecular dynamics simulation based on the Green-Kubo formalism is applied to calculate the lattice thermal conductivity, oxygen diffusion coefficient, ionic conductivity and thermotransport at different concentrations (i.e., 4, 8, 10, 12, 16 and 20 mol% of Y2O3) over a temperature range from 700 K to 1500 K. The results show that the YSZ has a low thermal conductivity in comparison with pure zirconia. The oxygen tracer diffusion coefficient, as calculated from the mean square displacements, and also the ionic conductivity show an activation energy of 0.85eV. The Onsager cross coefficient associated with thermotransport is negative, meaning that the drift of anions in a temperature gradient would be from a cold region to a hot region. All of the simulation results presented show reasonable agreement with available experimental data.
- Subject
- phonon thermal conductivity; molecular dynamics; Green-Kubo formalism; heat current autocorrelation function; yttria-stabilized zirconia (YSZ); oxygen tracer diffusion
- Identifier
- http://hdl.handle.net/1959.13/1470795
- Identifier
- uon:48558
- Identifier
- ISSN:2352-2143
- Language
- eng
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