Disordered enthalpy-entropy descriptor for high-entropy ceramics discovery

The need for improved functionalities in extreme environments is fueling interest in high-entropy ceramics. This paper introduces the disordered enthalpy-entropy descriptor (DEED), which captures the balance between entropy gains and enthalpy costs to classify the functional synthesizability of multicomponent ceramics. A convolutional algorithm reduces computational resources, and DEED guides the experimental discovery of new high-entropy carbonitrides and borides. This work, integrated into the AFLOW computational ecosystem, provides many potential candidates for experimental investigation.

Simon Divilov, Hagen Eckert, David Hicks, Corey Oses, Cormac Toher, Rico Friedrich, Marco Esters, Michael J. Mehl, Adam C. Zettel, Yoav Lederer, Eva Zurek, Jon-Paul Maria, Donald W. Brenner, Xiomara Campilongo, Suzana Filipović, William G. Fahrenholtz, Caillin J. Ryan, Christopher M. DeSalle, Ryan J. Crealese, Douglas E. Wolfe, Arrigo Calzolari, Stefano Curtarolo