Computational Approaches for the Design of Advanced Thermal Environmental Barrier Coatings

Advanced thermal environmental barrier coatings (TEBCs) play a critical role in high‐temperature applications across modern engineering fields, particularly in gas turbines and aerospace components where heat management and mechanical stability are essential. This review presents a comprehensive overview of computational approaches, primarily leveraging density functional theory, to investigate key material properties of TEBC systems, including phase stability, elastic properties, coefficient of thermal expansion, lattice thermal conductivity, and intrinsic defects. By aiming to improve design and optimization of TEBC systems, the article discusses the practical applications of these methodologies alongside their inherent advantages and limitations. Emphasis is placed on the importance for researchers to recognize the constraints of each computational approach to ensure accurate and reliable predictions across diverse material systems.