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 ar...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.展开更多
基金financially supported by the Natural Science Foundation of Shanghai(No.20ZR1419200)the National Natural Science Foundation of China(No.52172071)the Program for Professor of Special Appointment(Eastern Scholar)at Shanghai Institutions of Higher Learning(No.GZ2020012).
文摘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.
