Disordered enthalpy–entropy descriptor for high-entropy ceramics discovery

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 and Stefano Curtarolo ()
Additional contact information
Simon Divilov: Duke University
Hagen Eckert: Duke University
David Hicks: Duke University
Corey Oses: Duke University
Cormac Toher: Duke University
Rico Friedrich: Duke University
Marco Esters: Duke University
Michael J. Mehl: Duke University
Adam C. Zettel: Duke University
Yoav Lederer: Duke University
Eva Zurek: State University of New York at Buffalo
Jon-Paul Maria: The Pennsylvania State University
Donald W. Brenner: North Carolina State University
Xiomara Campilongo: Duke University
Suzana Filipović: Missouri University of Science and Technology
William G. Fahrenholtz: Missouri University of Science and Technology
Caillin J. Ryan: The Pennsylvania State University
Christopher M. DeSalle: The Pennsylvania State University
Ryan J. Crealese: The Pennsylvania State University
Douglas E. Wolfe: The Pennsylvania State University
Arrigo Calzolari: Duke University
Stefano Curtarolo: Duke University

Nature, 2024, vol. 625, issue 7993, 66-73

Abstract: Abstract The need for improved functionalities in extreme environments is fuelling interest in high-entropy ceramics1–3. Except for the computational discovery of high-entropy carbides, performed with the entropy-forming-ability descriptor4, most innovation has been slowly driven by experimental means1–3. 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 convolutional algorithm that drastically reduces computational resources. Moreover, DEED guides 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 new candidates, ripe for experimental discoveries.

Date: 2024
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DOI: 10.1038/s41586-023-06786-y

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