An Atomistic-Scale Study for Thermal Conductivity and Thermochemical Compatibility in (DyY)Zr(2)O(7) Combining an Experimental Approach with Theoretical Calculation

Ceramic oxides that have high-temperature capabilities can be deposited on the superalloy components in aero engines and diesel engines to advance engine efficiency and reduce fuel consumption. This paper aims to study doping effects of Dy(3+) and Y(3+)on the thermodynamic properties of ZrO(2) synthesized via a sol-gel route for a better control of the stoichiometry, combined with molecular dynamics (MD) simulation for the calculation of theoretical properties. The thermal conductivity is investigated by the MD simulation and Clarke’s model. This can improve the understanding of the microstructure and thermodynamic properties of (DyY)Zr(2)O(7) (DYZ) at the atomistic level. The phonon-defect scattering and phonon-phonon scattering processes are investigated via the theoretical calculation, which provides an effective way to study thermal transport properties of ionic oxides. The measured and predicted thermal conductivity of DYZ is lower than that of 4 mol % Y(2)O(3) stabilized ZrO(2) (4YSZ). It is discovered that DYZ is thermochemically compatible with Al(2)O(3) at 1300 °C, whereas at 1350 °C DYZ reacts with Al(2)O(3) forming a small amount of new phases.