Keynote
NOVEL HIGH-ENTROPY CARBIDES DISCOVERED BY SYNTHESIZABILITY DESCRIPTORS

High-entropy materials have attracted considerable interest due to their combination of potentially unique properties and promis- ing technological applications. Predicting their formation from previously known parameters remains the major hindrance to the discovery of new systems. Here, we propose a descriptor — entropy forming ability — for predicting the synthesizability of such systems from first principles calculations. The formalism, based on the energy distribution spectrum of randomized calculations, captures the accessibility of equally-sampled states near the ground state and quantifies configurational disorder potentially leading to high-entropy homogeneous single-phases. The methodology is used to seek for disordered refractory 5-metal carbides — potential systems for ultra-high temperature applications. The descriptor correctly predicts a set of candidates that are experimentally synthesized as novel high-entropy homogeneous phases, validating the ansatz of the model. The method has the potential to accelerate the search and development of high-entropy crystalline systems by rationally combining first principles approaches with experimental synthesis.