High-Throughput First-Principles High-Entropy Materials Design Enabled by the Mixed Enthalpy-Entropy Descriptor

As the quest for novel materials, composed of just two or three elements, approaches the limit of feasible combinations, the realm of high entropy materials (HEMs) has emerged as a rapidly expanding field of exploration. HEMs provide a virtually limitless high-dimensional composition space for designing innovative materials with applications spanning electronics, energy, and more. Despite a decade of extensive research, only a few hundred HEMs have been experimentally reported, and no model or method exists capable of robustly predicting the element combinations that can form stable and synthesizable HEMs. In this talk, I will present (i) the critical knowledge gaps in the design and discovery of new HEMs, (ii) our recently developed Mixed Enthalpy-Entropy Descriptor (MEED), which enables robust high-throughput first-principles prediction of new HEMs over large chemical spaces, and (iii) MEED predictions of new high-entropy metal carbides and new high-entropy layered 2D transition metal chalcogenides, along with their experimental validation.