| Abstract Scope |
Compositionally complex carbides (CCCs) offer a promising route for advanced nuclear materials, combining high melting points, tunable mechanical properties, remarkable chemical stability, and robust radiation tolerance. These advantages make CCCs strong candidates in both fission and fusion applications, including nuclear fuel cladding and plasma-facing components. Beyond chemically complexity on the transition-metal sublattice, off-stoichiometric carbon configurations introduce additional degrees of freedom for tailoring properties. In this talk, I will discuss our recent investigations into vacancy-ordering in CCCs and its influence on mechanical performance. High-throughput density functional theory calculations reveal that CCCs exhibit long-range ordered vacancy arrangements whose formation is strongly controlled by the local chemical environment. Leveraging a deep learning model, we further show that transition-metal composition plays a critical role in governing the distribution of these ordered configurations. Finally, machine-learning-assisted molecular dynamics simulations demonstrate how vacancy-ordered superstructures modify CCC mechanical properties. |