第1回DXMag-DxMT特別セミナーが開催されました

The need for improved functionalities in extreme environments is fueling interest in high-entropy ceramics. Except for the computational discovery of high-entropy carbides, performed with the entropy-forming-ability descriptor, most innovation has been slowly driven by experimental means. Hence, advancement of the field is in need of more theoretical contributions. Here, we introduce DEED (Disordered Enthalpy-Entropy Descriptor), a descriptor that captures the balance between entropy gains and enthalpy costs, allowing the correct classification of functional synthesizability of multi-component ceramics, regardless of chemistry and structure. To make our calculations possible, we have developed a convolutional algorithm that drastically reduces computational resources. Moreover, DEED guided the experimental discovery of new single-phase high-entropy carbonitrides and borides. This work, integrated into the AFLOW computational ecosystem, provides an array of potential novel candidates, ripe for experimental discoveries.