Discovery of ABO3 perovskites as thermal barrier coatings through high-throughput first principles calculations

ABSTRACT High-throughput first-principles calculations are performed on ABO3 perovskites for new thermal barrier coating (TBC) materials. We present systematic investigations comprised of multiple selection criteria to achieve the prediction of target materials. A database including mechanical/thermal properties of 190 perovskites is initially established. Six perovskites are proposed as novel TBC materials with predicted thermal conductivities under 1.25 W/(m·K) and good damage tolerance. The observed anisotropy of thermal conductivity provides possibilities for the performance controlling via the growth orientation design. The adopted strategy and established database are expected to inspire the design of ABO3-based TBC materials and future structural material investigations. GRAPHICAL ABSTRACT IMPACT STATEMENT An investigation strategy for ceramics based on high-throughput calculations is constructed. Six perovskite oxides are predicted as new thermal barrier coating materials based on the established property database of perovskites