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Hybrid molecular dynamic Monte Carlo simulation and experimental production of a multi-component Cu-Fe-Ni-Mo-W alloy

2023-10Journal article Open access
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dc.contributor.authorDias, Marta
dc.contributor.authorAlmeida Carvalho, Patricia
dc.contributor.authorGonçalves, António Pereira
dc.contributor.authorAlves, E.
dc.contributor.authorCorreia, J.B.
dc.date.accessioned2023-08-11T10:39:04Z
dc.date.available2023-08-11T10:39:04Z
dc.date.issued2023-10
dc.description.abstractABSTRACT: High-entropy alloys are a class of materials intensely studied in the last years due to their innovative properties. Their unconventional compositions and chemical structures hold promise for achieving unprecedented combinations of mechanical properties. The Cu-Fe-Ni-Mo-W multicomponent alloy was studied using a combination of simulation and experimental production to test the possibility of formation of a simple solid solution. Therefore, Molecular Dynamics and hybrid Molecular Dynamic/Monte Carlo simulations from 10K up to the melting point of the alloy were analyzed together with the experimental production by arc furnace and powder milling. The Molecular Dynamics simulations starting with a bcc type-structure show the formation of a singlephase bcc solid solution type-structure, whereas using Monte Carlo one, generally produced a two-phase mixture. Moreover, the lowest potential energy was obtained when starting from a fcc type-structure and using Monte Carlo simulation giving rise to the formation of a bcc Fe-Mo-W phase and a Cu-Ni fcc type-structure. Dendritic and interdendritic phases were observed in the sample produced by arc furnace while the milled powder evidence an separation of two phases Cu-Fe-Ni phase and W-Mo type-structures. Samples produced by both methods show the formation of bcc and a fcc type-structures. Therefore, the Monte Carlo simulation seems to be closer with the experimental results, which points to a two-phase mixture formation for the Cu-Fe-Ni-Mo-W multicomponent system.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.citationDias, M... et.al - Hybrid molecular dynamic Monte Carlo simulation and experimental production of a multi-component Cu-Fe-Ni-Mo-W alloy. In: Intermetallics, 2023, vol. 161, article nº 107960 [Early Access Jun 2023]pt_PT
dc.identifier.doi10.1016/j.intermet.2023.107960pt_PT
dc.identifier.eissn1879-0216
dc.identifier.issn0966-9795
dc.identifier.urihttp://hdl.handle.net/10400.9/4138
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherElsevierpt_PT
dc.relationCentre for Nuclear Sciences and Technologies
dc.relationInstitute for Plasmas and Nuclear Fusion
dc.relation.publisherversionhttps://doi.org/10.1016/j.intermet.2023.107960pt_PT
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/pt_PT
dc.subjectMaterialspt_PT
dc.subjectHigh entropy alloyspt_PT
dc.subjectMonte Carlo simulationpt_PT
dc.subjectMicrostructurept_PT
dc.subjectX-ray diffractionpt_PT
dc.titleHybrid molecular dynamic Monte Carlo simulation and experimental production of a multi-component Cu-Fe-Ni-Mo-W alloypt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.awardTitleCentre for Nuclear Sciences and Technologies
oaire.awardTitleInstitute for Plasmas and Nuclear Fusion
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/3599-PPCDT/PTDC%2FFIS-PLA%2F31629%2F2017/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UID%2FMulti%2F04349%2F2019/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UID%2FFIS%2F50010%2F2019/PT
oaire.citation.titleIntermetallicspt_PT
oaire.citation.volume161pt_PT
oaire.fundingStream3599-PPCDT
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream6817 - DCRRNI ID
person.familyNameDias
person.familyNamecarvalho
person.familyNamePereira Gonçalves
person.familyNameAlves
person.familyNameCorreia
person.givenNameMarta
person.givenNamepatricia
person.givenNameAntonio
person.givenNameEduardo
person.givenNameJose B.
person.identifier.ciencia-id0E13-5F70-9D8A
person.identifier.ciencia-id021E-97A3-F128
person.identifier.ciencia-id4D1A-2834-70FA
person.identifier.ciencia-id7911-8653-3CF4
person.identifier.ciencia-idC31C-D617-6377
person.identifier.orcid0000-0001-6797-7711
person.identifier.orcid0000-0002-5447-0409
person.identifier.orcid0000-0003-2640-3038
person.identifier.orcid0000-0003-0633-8937
person.identifier.orcid0000-0002-8314-0695
person.identifier.ridC-1150-2009
person.identifier.ridB-2849-2008
person.identifier.scopus-author-id7102859165
person.identifier.scopus-author-id7102086109
person.identifier.scopus-author-id7202364148
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsopenAccesspt_PT
rcaap.typearticlept_PT
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