Computational screening of complex oxides for next-generation thermal barrier coatings

Thermal barrier coatings are crucial for industries like aerospace and energy that rely on high temperatures, shielding metal, ceramic, or composite components from heat damage. Yttria-stabilized zirconia is one of the best thermal barrier coating (TBC) material due to its high-temperature stability and oxidation resistance, but it has drawbacks such as thermal phase transition at 1150-1200°C and high oxygen conductivity limit the number of thermal cycles and operating temperature at 1200°C. Thus, it is essential to find new TBC materials with low thermal conductivity, high thermal expansion coefficient, high phase, and thermal, mechanical, and chemical stability under oxidizing conditions to enhance performance and efficiency. In this study, using advanced computational methods, including AI and molecular dynamics simulations, we proposed several promising complex oxides with suitable structures, thermal and mechanical properties that could be further studied experimentally as TBC materials. Having calculated thermophysical properties of complex oxides with structures of perovskite, pyrochlore, garnet, and their derivatives. Using rigorous criteria, we have identified 14 new compounds with potential TBC applications. Overall, this research highlights the importance of computational techniques in material discovery for TBC applications.