Academic Journal
Disordered enthalpy–entropy descriptor for high-entropy ceramics discovery
| العنوان: | Disordered enthalpy–entropy descriptor for high-entropy ceramics discovery |
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| المؤلفون: | 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 |
| المصدر: | Nature |
| بيانات النشر: | Springer Science and Business Media LLC |
| سنة النشر: | 2024 |
| المجموعة: | DAIS repository (Digital Archive of the Publications of the Serbian Academy of Sciences and Arts - SASA) / Дигитални архив издања САНУ |
| مصطلحات موضوعية: | high-entropy carbides, disordered enthalpy–entropy descriptor, ceramics, AFLOW |
| الوصف: | 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. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | unknown |
| تدمد: | 0028-0836 1476-4687 |
| Relation: | 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); https://dais.sanu.ac.rs/123456789/16242; http://dais.sanu.ac.rs/bitstream/id/64529/s41586-023-06786-y.pdf; https://hdl.handle.net/21.15107/rcub_dais_16242 |
| DOI: | 10.1038/s41586-023-06786-y |
| الاتاحة: | https://dais.sanu.ac.rs/123456789/16242 https://doi.org/10.1038/s41586-023-06786-y http://dais.sanu.ac.rs/bitstream/id/64529/s41586-023-06786-y.pdf https://hdl.handle.net/21.15107/rcub_dais_16242 |
| Rights: | openAccess ; https://creativecommons.org/licenses/by/4.0/ ; BY |
| رقم الانضمام: | edsbas.E46FDE19 |
| قاعدة البيانات: | BASE |
| تدمد: | 00280836 14764687 |
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| DOI: | 10.1038/s41586-023-06786-y |