Impact of Antiphase Boundaries on Structural, Magnetic and Vibrational Properties of Fe3Al

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dc.contributor.authorFriák, Martincs
dc.contributor.authorČerný, Miroslavcs
dc.contributor.authorVšianská, Monikacs
dc.contributor.authorŠob, Mojmírcs
dc.coverage.issue21cs
dc.coverage.volume13cs
dc.date.accessioned2020-11-27T12:55:36Z
dc.date.available2020-11-27T12:55:36Z
dc.date.issued2020-11-01cs
dc.description.abstractWe performed a quantum-mechanical study of the effect of antiphase boundaries (APBs) on structural, magnetic and vibrational properties of Fe3Al compound. The studied APBs have the {001} crystallographic orientation of their sharp interfaces and they are characterized by a 1/2 < 111 > shift of atomic planes. There are two types of APB interfaces formed by either two adjacent planes of Fe atoms or by two adjacent planes containing both Fe and Al atoms. The averaged APB interface energy is found to be 80 mJ/m(2) and we estimate the APB interface energy of each of the two types of interfaces to be within the range of 40-120 mJ/m(2). The studied APBs affect local magnetic moments of Fe atoms near the defects, increasing magnetic moments of FeII atoms by as much as 11.8% and reducing those of FeI atoms by up to 4%. When comparing phonons in the Fe3Al with and without APBs within the harmonic approximation, we find a very strong influence of APBs. In particular, we have found a significant reduction of gap in frequencies that separates phonon modes below 7.9 THz and above 9.2 THz in the defect-free Fe3Al. All the APBs-induced changes result in a higher free energy, lower entropy and partly also a lower harmonic phonon energy in Fe3Al with APBs when compared with those in the defect-free bulk Fe3Al.en
dc.formattextcs
dc.format.extent1-13cs
dc.format.mimetypeapplication/pdfcs
dc.identifier.citationMaterials . 2020, vol. 13, issue 21, p. 1-13.en
dc.identifier.doi10.3390/ma13214884cs
dc.identifier.issn1996-1944cs
dc.identifier.other165936cs
dc.identifier.urihttp://hdl.handle.net/11012/195711
dc.language.isoencs
dc.publisherMDPIcs
dc.relation.ispartofMaterialscs
dc.relation.urihttps://www.mdpi.com/1996-1944/13/21/4884cs
dc.rightsCreative Commons Attribution 4.0 Internationalcs
dc.rights.accessopenAccesscs
dc.rights.sherpahttp://www.sherpa.ac.uk/romeo/issn/1996-1944/cs
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/cs
dc.subjectFe-Alen
dc.subjectantiphase boundariesen
dc.subjectmagnetismen
dc.subjectab initioen
dc.subjectstabilityen
dc.subjectphononsen
dc.titleImpact of Antiphase Boundaries on Structural, Magnetic and Vibrational Properties of Fe3Alen
dc.type.driverarticleen
dc.type.statusPeer-revieweden
dc.type.versionpublishedVersionen
sync.item.dbidVAV-165936en
sync.item.dbtypeVAVen
sync.item.insts2021.01.22 16:56:15en
sync.item.modts2021.01.22 16:15:34en
thesis.grantorVysoké učení technické v Brně. Středoevropský technologický institut VUT. Pokročilé kovové materiály a kompozity na bázi kovůcs
thesis.grantorVysoké učení technické v Brně. Fakulta strojního inženýrství. ÚFI-odbor mikromechaniky materiálů a technické akustikycs
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Pokročilé kovové materiály a kompozity na bázi kovů