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

Figures & data

Figure 1. (a) The crystal structure of ABO₃ perovskite. (b) Workflow of automated calculations and criteria for data screening. 313 ABO₃ perovskites collected from MIP are set up as the initial materials for the automated calculations. 190 perovskites are identified as stable structures referring to the convergence and lattice stability criteria; meanwhile their mechanical and thermal properties are catalogued in database. At last, 6 materials are identified as promising TBC materials.

Figure 2. Available experimental lattice parameters from ICSD in comparison with the theoretical data calculated in this work.

Figure 3. Pugh’s ratio versus the minimum thermal conductivity of 190 ABO₃ perovskites.

Figure 4. The minimum thermal conductivity of 6 predicted low thermal conductivity ABO₃ perovskites after considering the anisotropic nature.

Figure 5. Minimum shear modulus G_min of (a) BiGaO₃, (b) TlNbO₃, (c) EuHfO₃, (d) TlTaO₃, (e) EuSbO₃ and (f) BaCeO₃.