From BIG-Data to HOT-Extreme-Properties of High-Entropy Carbides, Carbo-Nitrides and Borides

The need for improved functionalities in extreme environments is fueling interest in high-entropy ceramics. While resilient compositions can be stabilized by maximizing entropy, still the search for new systems is mostly performed with trial-and-error and phenomenological techniques, as effective computational discovery is challenged by the immense number of configurations: the synthesizability of high-entropy ceramics is typically assessed using ideal entropy along with the formation enthalpies from density functional theory, with simplified descriptors or machine learning methods. With respect to vibrations — even if they may have significant impact on phase stability — their contributions are drastically approximated to reduce the high computational cost, or often avoided with the hope of them being negligible, due to the technical difficulties posed in calculating disordered systems.

In this presentation I will address many of the problems/solutions in the discovery of disordered ceramics [Nature 625, 66 (2024)], offer some data-based effective solutions [Nat. Comms 15, 3328 (2024)], and discuss the avenues opened by the latter, especially for plasmonic-hyperbolic applications – ripe for ultra-high temperature photocatalysis discoveries [Nat. Comms 13, 5993 (2022)].

Bio
Edmund T. Pratt, Jr. Distinguished Professor. Stefano received many national/international awards and recognition (e.g., ONR Yip, NSF Career, PECASE, IUPAP, Humboldt-Bessel, Weizmann, APS/MRS/IOP fellowship, European Academy of Science, Clarivate Highly Cited 2021, 2022, 2023 and 2024). At Duke, he directs the Center for Extreme Materials, which is dedicated to research in ultra-high-temperature materials. The Center and the consortium have also organized several educational [aflow.org/aflow-school/] and outreach initiatives in accelerated materials design [aflow.org/seminars/].
Updated CV is available here https://materials.duke.edu/