Design rules for the thermal and elastic properties of rare-earth disilicates

• Published in: Materialia Vol. 28; p. 101729
• Main Authors: Toher, Cormac, Ridley, Mackenzie J., Tomko, Kathleen Q., Olson, David Hans, Curtarolo, Stefano, Hopkins, Patrick E., Opila, Elizabeth J.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.05.2023
• Subjects: Coefficient of thermal expansion; Elastic modulus; Environmental and thermal barrier coatings; High entropy ceramics; Rare-earth disilicates; Thermal conductivity; Elastic modulus; Thermal conductivity; Coefficient of thermal expansion; High entropy ceramics; Environmental and thermal barrier coatings; Rare-earth disilicates
• ISSN: 2589-1529; 2589-1529
• DOI: 10.1016/j.mtla.2023.101729

Rare-earth silicates are the current standard material for use as environmental barrier coatings for SiC-based ceramic matrix composites as hot-section components in gas-turbine engines. Expanding the design space to all available rare-earth elements to facilitate optimizing functionality requires an understanding of systematic trends in RE2Si2O7 properties. In this work, we combine first-principles calculations with experimental measurements of Young’s modulus, coefficient of thermal expansion, and thermal conductivity for a range of different RE2Si2O7 compositions and phases. Clear trends are observed in these properties as a function of the radius of the rare-earth cation. In the case of Young’s modulus and thermal expansion, these trends also hold for multi-component systems; while the thermal conductivity of multi-component systems is noticeably lower, indicating the potential of such materials to also act as thermal barriers. These results provide design rules for developing new thermal and environmental barrier coatings with stiffness and thermal expansion engineered to match that of the substrate, while simultaneously having reduced thermal conductivity. [Display omitted]