Low-cost thermal/environmental barrier coatings: A first-principles study

Development of low-cost advanced thermal/environmental barrier coating (T/EBC) materials with acceptable thermal and mechanical properties is essential for safeguarding ceramic composites substrate against thermal and chemical degradation, thereby enhancing the efficiency of components in the high-temperature section of gas turbine engines. To this end, we employed density functional theory-based approaches to predict the thermodynamic, mechanical, and thermal properties of rare earth disilicates based on abundant rare earth elements, namely La2Si2O7 and Ce2Si2O7, as potential alternatives to the current-state-of-the-art ytterbium disilicate EBCs that uses expensive and scarce element Yb. The present study predicts that G-phase Ce2Si2O7 has an ultralow thermal conductivity (0.26 W/m/K at 1500 K) and the apparent bulk coefficient of thermal expansion (ABCTE) (≈6.9 × 10-6 K−1) slightly higher than SiC, demonstrating great potential as low-cost high-performance T/EBC. However, La2Si2O7 and Ce2Si2O7 undergo an A- to G-phase polymorphic transition at around 1470 K, resulting in significant changes to crystal structure and lattice parameters, and accordingly CTE and lattice thermal conductivity.