Research Progress and Prospects of Ultra-High-Temperature Ceramics: Experimentation, Multiscale Simulation and Data-Driven Design

Ultra-high-temperature ceramics (UHTCs), including transition-metal carbides, nitrides, and diborides, have emerged as a class of promising structural materials for applications in extreme aerospace and energy environments. Their strong covalent–metallic bonding endows them with exceptionally high melting points, elastic moduli, and thermal stability. Nevertheless, intrinsic brittleness, limited oxidation resistance, and poor sinterability remain key challenges for the engineering application of conventional UHTCs. Recently, novel material design strategies such as multiphase composites, microstructural engineering, and compositional complexity have emerged. Among these, high-entropy UHTCs (HE-UHTCs) have attracted significant attention due to their configurational entropy, lattice distortion, and sluggish diffusion effects, which collectively enhance oxidation resistance, thermal stability, sinterability, and mechanical performance. This review summarizes the crystal chemistry, mechanical behavior, oxidation, and ablation properties of conventional UHTCs and HE-UHTCs. The four core effects of HE-UHTCs—configurational entropy, lattice distortion, sluggish diffusion, and cocktail effects—are discussed in relation to their mechanical properties and oxidation resistance. The roles of computational materials science, including density functional theory (DFT), molecular dynamics (MD), and machine learning, in composition screening and property prediction are critically reviewed. Finally, key challenges and future directions for the rational design and engineering application of UHTCs are discussed.