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A map of single-phase high-entropy alloys

hal.structure.identifierInstitut de la matière condensée et des nanosciences / Institute of Condensed Matter and Nanosciences [IMCN]
dc.contributor.authorCHEN, Wei
hal.structure.identifierInstitute of Mechanics, Materials and Civil Engineering [Louvain] [IMMC]
dc.contributor.authorHILHORST, Antoine
hal.structure.identifierInstitut de la matière condensée et des nanosciences / Institute of Condensed Matter and Nanosciences [IMCN]
dc.contributor.authorBOKAS, Georgios
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorGORSSE, Stéphane
hal.structure.identifierInstitute of Mechanics, Materials and Civil Engineering [Louvain] [IMMC]
dc.contributor.authorJACQUES, Pascal
hal.structure.identifierThayer School of Engineering
hal.structure.identifierInstitut de la matière condensée et des nanosciences / Institute of Condensed Matter and Nanosciences [IMCN]
dc.contributor.authorHAUTIER, Geoffroy
dc.date.issued2023
dc.identifier.issn2041-1723
dc.description.abstractEnHigh-entropy alloys have exhibited unusual materials properties. The stability of equimolar single-phase solid solution of five or more elements is supposedly rare and identifying the existence of such alloys has been challenging because of the vast chemical space of possible combinations. Herein, based on high-throughput density-functional theory calculations, we construct a chemical map of single-phase equimolar high-entropy alloys by investigating over 658,000 equimolar quinary alloys through a binary regular solid-solution model. We identify 30,201 potential single-phase equimolar alloys (5% of the possible combinations) forming mainly in body-centered cubic structures. We unveil the chemistries that are likely to form high-entropy alloys, and identify the complex interplay among mixing enthalpy, intermetallics formation, and melting point that drives the formation of these solid solutions. We demonstrate the power of our method by predicting the existence of two new high-entropy alloys, i.e. the body-centered cubic AlCoMnNiV and the face-centered cubic CoFeMnNiZn, which are successfully synthesized.
dc.language.isoen
dc.publisherNature Publishing Group
dc.rights.urihttp://creativecommons.org/licenses/by/
dc.title.enA map of single-phase high-entropy alloys
dc.typeArticle de revue
dc.identifier.doi10.1038/s41467-023-38423-7
dc.subject.halChimie/Matériaux
bordeaux.journalNature Communications
bordeaux.page2856
bordeaux.volume14
bordeaux.peerReviewedoui
hal.identifierhal-04112432
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-04112432v1
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