| Abstract Scope |
High-entropy or compositionally complex ultra-high temperature ceramics, including rocksalt structured MC1-x (where M is an equiatomic or non-equiatomic mixture of metallic elements including Ti, Zr, Hf, Nb, Ta), have recently generated significant interest in their potential tuneable properties.
Using first-principles calculations, a preliminary thermodynamic database was created. The resulting phase diagrams can provide a useful roadmap for designing mixed carbide systems; however, despite recent strides in the development of theoretical methods for phase diagram calculations, experimental investigation remains essential to validate the predictions for a high-accuracy description. The complexity of this composition space makes it cumbersome or even impossible to experimentally explore the whole phase diagram.
To accelerate the experimental exploration of this system, uncertainty quantification is applied to the phase diagrams, and experimental thermodynamic data is introduced systematically to efficiently reduce the uncertainty, accelerating the determination of a high-accuracy thermodynamic description and phase diagram. |