Disordered enthalpy–entropy descriptor for high-entropy ceramics discovery

Abstract The need for improved functionalities in extreme environments is fuelling interest in high-entropy ceramics 1–3 . Except for the computational discovery of high-entropy carbides, performed with the entropy-forming-ability descriptor 4 , most innovation has been slowly driven by experimental means 1–3 . Hence, advancement in the field needs more theoretical contributions. Here we introduce disordered enthalpy–entropy descriptor (DEED), a descriptor that captures the balance between entropy gains and enthalpy costs, allowing the correct classification of functional synthesizability of multicomponent ceramics, regardless of chemistry and structure. To make our calculations possible, we have developed a…

• NS
  National Science Foundation

  Award: DGE-2022040
• MU
  Multidisciplinary University Research Initiative

  Award: N00014-21-1-2515
• OO
  Office of Naval Research

  Awards: N00014-21-1-2515, N00014-23-1-2615, N00014