A Diffusivity Study of (Sc2O3)0.1(CeO2)0.01(ZrO2)0.89 between 1100 and 1500 K at Zero Pressure with Molecular Dynamics

Zirconium dioxide (ZrO2) codoped with 10 mol % scandium(III) oxide Sc2O3 and 1 mol % cerium dioxide CeO2 (10Sc1CeSZ) is a relevant electrolyte material for high temperature fuel or electrolysis cells, due to its high ionic conductivity and its stability in the cubic phase in comparison to other metal oxides. Despite the many experimental studies for 10Sc1CeSZ, there are to our knowledge no computational studies of this material. In this paper, we calculate the diffusivities and ionic conductivity of 10Sc1CeSZ using classical molecular dynamics for different temperatures and the density at zero pressure in the canonical ensemble. Our results for the ionic conductivity are comparable with experimental data for temperatures equal to or above 1200 K. This may hopefully also be the case for the Brownian diffusion coefficient and the tracer diffusion coefficient calculated in this work, for which no literature values are available. The values given in this paper can be used in future studies describing transpor...