Thermal conductivity and oxygen tracer diffusion of yttria stabilized zirconia by molecular dynamics

One of the most technologically beneficial engineering ceramics is yttria stabilized zirconia (YSZ). As a result, research interest about YSZ has been intensive for many years. In this study, the lattice thermal conductivity and oxygen diffusion coefficient of YSZ are investigated at different temperatures (from 700 K to 1300 K) and zero pressure with the Green-Kubo formalism. We find that the lattice thermal conductivity decreases as the temperature increases, particularly at low temperatures and it shows a slightly temperature independence at high temperatures. The results demonstrate that the YSZ has quite a low thermal conductivity compared with pure zirconia. We also show that the oxygen tracer diffusion coefficient, as calculated from the mean square displacements, has an activation energy of 0.85eV. © 2021 Trans Tech Publications Ltd, Switzerland.