TY  - JOUR
AU  - Divilov, Simon
AU  - Eckert, Hagen
AU  - Hicks, David
AU  - Oses, Corey
AU  - Toher, Cormac
AU  - Friedrich, Rico
AU  - Esters, Marco
AU  - Mehl, Michael J.
AU  - Zettel, Adam C.
AU  - Lederer, Yoav
AU  - Zurek, Eva
AU  - Maria, Jon-Paul
AU  - Brenner, Donald W.
AU  - Campilongo, Xiomara
AU  - Filipović, Suzana
AU  - Fahrenholtz, William G.
AU  - Ryan, Caillin J.
AU  - DeSalle, Christopher M.
AU  - Crealese, Ryan J.
AU  - Wolfe, Douglas E.
AU  - Calzolari, Arrigo
AU  - Curtarolo, Stefano
PY  - 2024
UR  - https://dais.sanu.ac.rs/123456789/16242
AB  - The need for improved functionalities in extreme environments is fuelling interest in high-entropy ceramics1,2,3. Except for the computational discovery of high-entropy carbides, performed with the entropy-forming-ability descriptor4, most innovation has been slowly driven by experimental means1,2,3. 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.
PB  - Springer Science and Business Media LLC
T2  - Nature
T1  - Disordered enthalpy–entropy descriptor for high-entropy ceramics discovery
SP  - 66
EP  - 73
VL  - 625
IS  - 7993
DO  - 10.1038/s41586-023-06786-y
UR  - https://hdl.handle.net/21.15107/rcub_dais_16242
ER  - 

@article{
author = "Divilov, Simon and Eckert, Hagen and Hicks, David and Oses, Corey and Toher, Cormac and Friedrich, Rico and Esters, Marco and Mehl, Michael J. and Zettel, Adam C. and Lederer, Yoav and Zurek, Eva and Maria, Jon-Paul and Brenner, Donald W. and Campilongo, Xiomara and Filipović, Suzana and Fahrenholtz, William G. and Ryan, Caillin J. and DeSalle, Christopher M. and Crealese, Ryan J. and Wolfe, Douglas E. and Calzolari, Arrigo and Curtarolo, Stefano",
year = "2024",
abstract = "The need for improved functionalities in extreme environments is fuelling interest in high-entropy ceramics1,2,3. Except for the computational discovery of high-entropy carbides, performed with the entropy-forming-ability descriptor4, most innovation has been slowly driven by experimental means1,2,3. 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.",
publisher = "Springer Science and Business Media LLC",
journal = "Nature",
title = "Disordered enthalpy–entropy descriptor for high-entropy ceramics discovery",
pages = "66-73",
volume = "625",
number = "7993",
doi = "10.1038/s41586-023-06786-y",
url = "https://hdl.handle.net/21.15107/rcub_dais_16242"
}

Divilov, S., Eckert, H., Hicks, D., Oses, C., Toher, C., Friedrich, R., Esters, M., Mehl, M. J., Zettel, A. C., Lederer, Y., Zurek, E., Maria, J., Brenner, D. W., Campilongo, X., Filipović, S., Fahrenholtz, W. G., Ryan, C. J., DeSalle, C. M., Crealese, R. J., Wolfe, D. E., Calzolari, A.,& Curtarolo, S.. (2024). Disordered enthalpy–entropy descriptor for high-entropy ceramics discovery. in Nature
Springer Science and Business Media LLC., 625(7993), 66-73.
https://doi.org/10.1038/s41586-023-06786-y
https://hdl.handle.net/21.15107/rcub_dais_16242

Divilov S, Eckert H, Hicks D, Oses C, Toher C, Friedrich R, Esters M, Mehl MJ, Zettel AC, Lederer Y, Zurek E, Maria J, 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. in Nature. 2024;625(7993):66-73.
doi:10.1038/s41586-023-06786-y
https://hdl.handle.net/21.15107/rcub_dais_16242 .

Divilov, Simon, Eckert, Hagen, Hicks, David, Oses, Corey, Toher, Cormac, Friedrich, Rico, Esters, Marco, Mehl, Michael J., Zettel, Adam C., Lederer, Yoav, Zurek, Eva, Maria, Jon-Paul, Brenner, Donald W., Campilongo, Xiomara, Filipović, Suzana, Fahrenholtz, William G., Ryan, Caillin J., DeSalle, Christopher M., Crealese, Ryan J., Wolfe, Douglas E., Calzolari, Arrigo, Curtarolo, Stefano, "Disordered enthalpy–entropy descriptor for high-entropy ceramics discovery" in Nature, 625, no. 7993 (2024):66-73,
https://doi.org/10.1038/s41586-023-06786-y .,
https://hdl.handle.net/21.15107/rcub_dais_16242 .