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CrFeVWX (X = Ta or Ti) High-Entropy Alloy: A Theoretical and Experimental Comparative Investigation on Phase Stability

2026-03Artigo científico Acesso aberto
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datacite.subject.fosEngenharia e Tecnologia::Engenharia dos Materiais
datacite.subject.fosEngenharia e Tecnologia::Outras Engenharias e Tecnologias
datacite.subject.sdg12:Produção e Consumo Sustentáveis
dc.contributor.authorMartins, Ricardo
dc.contributor.authorValadares, Vasco
dc.contributor.authorPereira, André
dc.contributor.authorPereira Gonçalves, Antonio
dc.contributor.authorNeves, Filipe
dc.contributor.authorSá, Ana
dc.contributor.authorLuz, Paulo P. da
dc.contributor.authorMonteiro, Bernardo
dc.contributor.authorGalatanu, Andrei
dc.contributor.authorMonnier, Judith
dc.contributor.authorVilleroy, Benjamin
dc.contributor.authorDias, Marta
dc.date.accessioned2026-04-22T11:28:34Z
dc.date.available2026-04-22T11:28:34Z
dc.date.issued2026-03
dc.description.abstractABSTRACT: Materials capable of withstanding extreme environments open promising opportunities for nuclear fusion reactors. In this study, equiatomic CrFeTaVW and CrFeTiVW high-entropy alloys are investigated as interlayer materials between W and CuCrZr. Monte Carlo and Molecular Dynamics simulations predicted a bcc-type structure for both systems. Additionally, the Monte Carlo simulation predicts lower potential energy and a more stable structure for both systems than Molecular Dynamics. For CrFeTaVW, the chemical segregation values are lower in MC than in the MD simulation, whereas for CrFeTiVW, the opposite trend is observed, with MC indicating stronger segregation values. After simulation, the high-entropy alloys were prepared by planetary ball milling, consolidated by spark plasma sintering, and analyzed using X-ray diffraction, scanning electron microscopy, and thermal diffusivity. The experimental results for the milled powders confirmed the formation of a bcc structure in both alloys. The consolidated material revealed a bcc-type structure and an Fe2Ta Laves phase for the CrFeTaVW HEA, while the CrFeTiVW HEA exhibits two different bcc-type structures. The values of CrFeTaVW and CrFeTiVW thermal diffusivity are between 3.5 and 7 mm2/s, which is consistent with the expected values for high-entropy alloys. Overall, the findings indicate that these HEAs have promising properties that can be used in extreme environments.eng
dc.identifier.citationMartins, R., Valadares, V., Pereira, A., Gonçalves, A. P., Neves, F., Sá, A., Luz, P., Monteiro, B., Galatanu, A., Monnier, J., Villeroy, B., & Dias, M. (2026). CrFeVWX (X = Ta or Ti) High-Entropy Alloy: A Theoretical and Experimental Comparative Investigation on Phase Stability. In: Materials, vol. 19(5), article 987. https://doi.org/10.3390/ma19050987
dc.identifier.doi10.3390/ma19050987
dc.identifier.eissn1996-1944
dc.identifier.urihttp://hdl.handle.net/10400.9/6351
dc.language.isoeng
dc.peerreviewedyes
dc.publisherMDPI
dc.relationImplementation of activities described in the Roadmap to Fusion during Horizon Europe through a joint programme of the members of the EUROfusion consortium
dc.relationInstitute for Plasmas and Nuclear Fusion
dc.relationCenter of Physics and Engineering of Advanced Materials
dc.relationLaboratory of Physics for Materials and Emergent Technologies
dc.relation.hasversionhttps://www.mdpi.com/1996-1944/19/5/987
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subjectMaterials
dc.subjectHigh entropy alloys
dc.subjectMonte Carlo simulation
dc.subjectMicrostructure
dc.subjectMolecular dynamics simulation
dc.subjectMechanical alloying
dc.titleCrFeVWX (X = Ta or Ti) High-Entropy Alloy: A Theoretical and Experimental Comparative Investigation on Phase Stabilityeng
dc.typejournal article
dspace.entity.typePublication
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oaire.awardNumberLA/P/0095/2020
oaire.awardTitleImplementation of activities described in the Roadmap to Fusion during Horizon Europe through a joint programme of the members of the EUROfusion consortium
oaire.awardTitleInstitute for Plasmas and Nuclear Fusion
oaire.awardTitleCenter of Physics and Engineering of Advanced Materials
oaire.awardTitleLaboratory of Physics for Materials and Emergent Technologies
oaire.awardURIhttp://hdl.handle.net/10400.9/6085
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UID%2FFIS%2F50010%2F2019/PT
oaire.awardURIhttp://hdl.handle.net/10400.9/6273
oaire.awardURIhttp://hdl.handle.net/10400.9/6272
oaire.citation.issue5
oaire.citation.titleMaterials
oaire.citation.volume19
oaire.fundingStreamEURATOM Action Grant Budget-Based
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStreamFinanciamento do Plano Estratégico de Unidades de I&D - 2019
oaire.fundingStreamConcurso para Atribuição do Estatuto e Financiamento de Laboratórios Associados (LA)
oaire.versionhttp://purl.org/coar/version/c_970fb48d4fbd8a85
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