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Disordered enthalpy-entropy descriptor for high-entropy ceramics discovery.

Publication ,  Journal Article
Divilov, S; Eckert, H; Hicks, D; Oses, C; Toher, C; Friedrich, R; Esters, M; Mehl, MJ; Zettel, AC; Lederer, Y; Zurek, E; Maria, J-P; Ryan, CJ ...
Published in: Nature
January 2024

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.

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Published In

Nature

DOI

EISSN

1476-4687

ISSN

0028-0836

Publication Date

January 2024

Volume

625

Issue

7993

Start / End Page

66 / 73

Related Subject Headings

  • General Science & Technology
 

Citation

APA
Chicago
ICMJE
MLA
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Divilov, S., Eckert, H., Hicks, D., Oses, C., Toher, C., Friedrich, R., … Curtarolo, S. (2024). Disordered enthalpy-entropy descriptor for high-entropy ceramics discovery. Nature, 625(7993), 66–73. https://doi.org/10.1038/s41586-023-06786-y
Divilov, Simon, Hagen Eckert, David Hicks, Corey Oses, Cormac Toher, Rico Friedrich, Marco Esters, et al. “Disordered enthalpy-entropy descriptor for high-entropy ceramics discovery.Nature 625, no. 7993 (January 2024): 66–73. https://doi.org/10.1038/s41586-023-06786-y.
Divilov S, Eckert H, Hicks D, Oses C, Toher C, Friedrich R, et al. Disordered enthalpy-entropy descriptor for high-entropy ceramics discovery. Nature. 2024 Jan;625(7993):66–73.
Divilov, Simon, et al. “Disordered enthalpy-entropy descriptor for high-entropy ceramics discovery.Nature, vol. 625, no. 7993, Jan. 2024, pp. 66–73. Epmc, doi:10.1038/s41586-023-06786-y.
Divilov S, Eckert H, Hicks D, Oses C, Toher C, Friedrich R, Esters M, Mehl MJ, Zettel AC, Lederer Y, Zurek E, Maria J-P, Brenner DW, Campilongo X, Filipović S, Fahrenholtz WG, Ryan CJ, DeSalle CM, Crealese RJ, Wolfe DE, Calzolari A, Curtarolo S. Disordered enthalpy-entropy descriptor for high-entropy ceramics discovery. Nature. 2024 Jan;625(7993):66–73.
Journal cover image

Published In

Nature

DOI

EISSN

1476-4687

ISSN

0028-0836

Publication Date

January 2024

Volume

625

Issue

7993

Start / End Page

66 / 73

Related Subject Headings

  • General Science & Technology