Theoretical and experimental investigations on high temperature mechanical and thermal properties of BaZrO3

The perovskite BaZrO3 has high phase stability from room temperature to its melting point and therefore is regarded as a promising candidate for various high-temperature applications. In this work, the mechanical and thermal properties of BaZrO3 at high temperatures are investigated by combining first-principles calculations and experimental approaches. BaZrO3 has moderate mechanical properties and low thermal conductivity, being comparable to other zirconium-based and silicate structural ceramics. Its remaining Young's modulus of 174.4 GPa at 1523 K is 81.6% of 213.8 GPa at room temperature. The residual flexural strength of 127.8 MPa at 1273 K is 74% of 172.4 MPa at room temperature, while the residual value at 1673 K is still 53.4 MPa. The thermal conductivity of BaZrO3 is 5.75 W m−1 K−1 at 298 K and decreases to 2.81 W m−1 K−1 at 1473 K. The good high temperature mechanical and thermal properties ensure the potential high temperature applications of BaZrO3 and our results are expected to arouse the design of BaZrO3-based ceramics in the near future.