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dc.contributor.authorKhalid, Muhammad Zeeshan
dc.contributor.authorFriis, Jesper
dc.contributor.authorNinive, Per Harald
dc.contributor.authorMarthinsen, Knut
dc.contributor.authorRingdalen, Inga Gudem
dc.contributor.authorStrandlie, Are
dc.date.accessioned2021-03-29T11:59:48Z
dc.date.available2021-03-29T11:59:48Z
dc.date.created2021-03-25T10:39:44Z
dc.date.issued2021
dc.identifier.citationComputational Materials Science. 2021, 192 .en_US
dc.identifier.issn0927-0256
dc.identifier.urihttps://hdl.handle.net/11250/2735985
dc.description.abstractThe interfacial strengths of a low misfit Fe2Al5//Fe interface structure found at aluminum-steel joints has been studied using density functional theory. An interface between Fe and Fe2Al5 was selected based on a criteria of low lattice misfit and number of atoms. Through virtual tensile testing of bulk Fe2Al5 and the interface structures we show that the energy-displacement curve can be well described by including extra polynomial terms in the Universal Binding Energy Relation (UBER). It is shown that the Fe2Al5//Fe interface has a higher tensile strength than the bulk Fe2Al5 phase. We also find that the shear deformation process potentially can be initiated from an Fe-terminated interfaceen_US
dc.language.isoengen_US
dc.publisherElsevieren_US
dc.rightsNavngivelse 4.0 Internasjonal*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/deed.no*
dc.titleFirst-principles study of tensile and shear strength of an Fe2Al5//Fe interfaceen_US
dc.typePeer revieweden_US
dc.typeJournal articleen_US
dc.description.versionpublishedVersionen_US
dc.source.pagenumber110319en_US
dc.source.volume192en_US
dc.source.journalComputational Materials Scienceen_US
dc.identifier.doihttps://doi.org/10.1016/j.commatsci.2021.110319
dc.identifier.cristin1900959
dc.description.localcode© 2021 The Author(s). Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).en_US
cristin.ispublishedtrue
cristin.fulltextoriginal
cristin.qualitycode2


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