The Impact of Vibrational Entropy on the Segregation of Cu to Antiphase Boundaries in Fe3Al

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dc.contributor.authorFriák, Martincs
dc.contributor.authorČerný, Miroslavcs
dc.contributor.authorŠob, Mojmírcs
dc.coverage.issue8cs
dc.coverage.volume7cs
dc.date.accessioned2021-12-16T11:54:55Z
dc.date.available2021-12-16T11:54:55Z
dc.date.issued2021-08-02cs
dc.description.abstractWe performed a quantum mechanical study of segregation of Cu atoms toward antiphase boundaries (APBs) in Fe3Al. The computed concentration of Cu atoms was 3.125 at %.The APBs have been characterized by a shift of the lattice along the h001i crystallographic direction. The APB energy turns out to be lower for Cu atoms located directly at the APB interfaces and we found that it is equal to 84 mJ/m2. Both Cu atoms (as point defects) and APBs (as extended defects) have their specific impact on local magnetic moments of Fe atoms (mostly reduction of the magnitude). Their combined impact was found to be not just a simple sum of the effects of each of the defect types. The Cu atoms are predicted to segregate toward the studied APBs, but the related energy gain is very small and amounts to only 4 meV per Cu atom. We have also performed phonon calculations and found all studied states with different atomic configurations mechanically stable without any soft phonon modes. The band gap in phonon frequencies of Fe3Al is barely affected by Cu substituents but reduced by APBs. The phonon contributions to segregation-related energy changes are significant, ranging from a decrease by 16% at T = 0 K to an increase by 17% at T = 400 K (changes with respect to the segregation-related energy difference between static lattices). Importantly, we have also examined the differences in the phonon entropy and phonon energy induced by the Cu segregation and showed their strongly nonlinear trends.en
dc.formattextcs
dc.format.extent1-14cs
dc.format.mimetypeapplication/pdfcs
dc.identifier.citationMagnetochemistry. 2021, vol. 7, issue 8, p. 1-14.en
dc.identifier.doi10.3390/magnetochemistry7080108cs
dc.identifier.issn2312-7481cs
dc.identifier.other175281cs
dc.identifier.urihttp://hdl.handle.net/11012/203241
dc.language.isoencs
dc.publisherMDPIcs
dc.relation.ispartofMagnetochemistrycs
dc.relation.urihttps://www.mdpi.com/2312-7481/7/8/108cs
dc.rightsCreative Commons Attribution 4.0 Internationalcs
dc.rights.accessopenAccesscs
dc.rights.sherpahttp://www.sherpa.ac.uk/romeo/issn/2312-7481/cs
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/cs
dc.subjectFe3Alen
dc.subjectsegregationen
dc.subjectantiphase boundariesen
dc.subjectphononen
dc.subjectentropyen
dc.subjectab initioen
dc.titleThe Impact of Vibrational Entropy on the Segregation of Cu to Antiphase Boundaries in Fe3Alen
dc.type.driverarticleen
dc.type.statusPeer-revieweden
dc.type.versionpublishedVersionen
sync.item.dbidVAV-175281en
sync.item.dbtypeVAVen
sync.item.insts2021.12.16 12:54:55en
sync.item.modts2021.12.16 12:15:14en
thesis.grantorVysoké učení technické v Brně. Fakulta strojního inženýrství. ÚFI-odbor mikromechaniky materiálů a technické akustikycs
thesis.grantorVysoké učení technické v Brně. Středoevropský technologický institut VUT. Příprava a charakterizace nanostrukturcs
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ÚFI-odbor mikromechaniky materiálů a technické akustiky
Příprava a charakterizace nanostruktur