Disordered enthalpy–entropy descriptor for high-entropy ceramics discovery
Аутори
Divilov, SimonEckert, 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
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
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, r...ipe for experimental discoveries.
Кључне речи:
high-entropy carbides / disordered enthalpy–entropy descriptor / ceramics / AFLOWИзвор:
Nature, 2024, 625, 7993, 66-73Издавач:
- Springer Science and Business Media LLC
Финансирање / пројекти:
- US Office of Naval Research, Multidisciplinary University Research Initiative program, project no. N00014-21-1-2515
- US Office of Naval Research, Multidisciplinary University Research Initiative program, project no. N00014-23-1-2615
- National Science Foundation (NSF grant no. NRT-HDR DGE-2022040
- DoD High-Performance Computing Modernization Programme (Frontier)
Институција/група
Институт техничких наука САНУ / Institute of Technical Sciences of SASATY - 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 .