Simulation of the Ionic Conductivity, Thermal Conductivity and Thermotransport of Doped Zirconia Using Molecular Dynamics
36 Pages Posted: 12 May 2021 Publication Status: Under Review
This study focuses on a number of transport phenomena in yttria-stabilised 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 Y 2 O 3 ) 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.
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