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High-entropy ceramics, a promising class of materials with diverse applications, are gaining attention for their potential in extreme environments. A recent study published in Nature introduces a new theoretical contribution, the disordered enthalpy–entropy descriptor (DEED), which offers a novel approach to capturing the balance between entropy gains and enthalpy costs in the synthesis of multicomponent ceramics.
Traditionally, the discovery of high-entropy ceramics has primarily relied on experimental methods, with limited computational input. However, the DEED presents an opportunity to advance the field by providing a theoretical framework for the correct classification of functional synthesizability, irrespective of the chemistry and structure of the ceramics. This breakthrough has the potential to guide experimental discovery and facilitate the identification of new single-phase high-entropy carbonitrides and borides.
The study also highlights the development of a convolutional algorithm, which significantly reduces the computational resources required for DEED calculations. Integrated into the AFLOW computational ecosystem, this new approach offers a wealth of potential candidates for experimental exploration, opening up exciting possibilities for further advancements in the field of high-entropy ceramics.
