Discovery of orthorhombic perovskite oxides with low thermal conductivity by first-principles calculations

Orthorhombic perovskite oxides are studied by high-throughput first-principles calculations to explore new thermal barrier coating(TBC)materials with low thermal conductivities.The mechanical and thermal properties are predicted for 160 orthorhombic perovskite oxides.The average atomic volume is identified as a possible predictor of the thermal conductivity for the perovskite oxides,as it has a good correlation with the thermal conductivity.Five compounds,i.e.,LaTmO_(3),LaErO_(3),LaHoO_(3),SrCeO_(3),and SrPrO_(3),having thermal conductivities under 1 W·m^(-1)·K^(-1) and good damage tolerance,are proposed as novel TBC materials.The obtained data are expected to inspire the design of perovskite oxide-based TBC materials and also support their future functionality investigations.