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2021-07-29Zeitschriftenartikel DOI: 10.18452/24423
Influence of carbon on energetics, electronic structure, and mechanical properties of TiAl alloys
dc.contributor.authorLegut, Dominik
dc.contributor.authorSpitaler, Jürgen
dc.contributor.authorPavone, Pasquale
dc.contributor.authorDraxl, Claudia
dc.date.accessioned2022-03-31T10:40:44Z
dc.date.available2022-03-31T10:40:44Z
dc.date.issued2021-07-29none
dc.date.updated2022-02-11T23:57:05Z
dc.identifier.urihttp://edoc.hu-berlin.de/18452/25078
dc.description.abstractWe present first-principles calculations of carbon-doped TiAl alloys. The effect of carbon on the structural, electronic, and elastic behavior of the γ phase (L10 structure) of TiAl is investigated. The calculated enthalpy of formation at zero temperature indicates that carbon atoms favor to occupy rather interstitial than substitutional positions. The computed solubility of carbon in the stoichiometric γ phase is very low, in agreement with experimental findings. However, it is significantly enhanced for the Ti-rich alloy and when located inside Ti6 octahedra. Mechanical properties such as Cauchy pressure, elastic anisotropy, Young’s modulus, as well as Pugh and Poisson ratios of stoichiometric and off-stoichiometric compositions are analyzed as a function of carbon concentration and its location. As a general trend, we obtain that below a concentration of 3 at.%, carbon plays a minor role in changing the ductile behavior of γ-TiAl. A slight increase in ductility is found in the Ti-rich γα phase if either located in the Ti-plane (Ti4Al2 octahedral site) or in a Ti6 octahedra.eng
dc.description.sponsorshipAustrian Science Fundhttps://doi.org/10.13039/501100002428
dc.description.sponsorshipMinisterstvo Školství, Mládeže a Tělovýchovyhttps://doi.org/10.13039/501100001823
dc.description.sponsorshipEuropean Regional Development Fundhttps://doi.org/10.13039/501100008530
dc.description.sponsorshipGrantová Agentura České Republikyhttps://doi.org/10.13039/501100001824
dc.language.isoengnone
dc.publisherHumboldt-Universität zu Berlin
dc.rights(CC BY 4.0) Attribution 4.0 Internationalger
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subjectmechanical propertieseng
dc.subjectsolubilityeng
dc.subjectinsterstitialseng
dc.subjectab initio calculationseng
dc.subject.ddc530 Physiknone
dc.titleInfluence of carbon on energetics, electronic structure, and mechanical properties of TiAl alloysnone
dc.typearticle
dc.identifier.urnurn:nbn:de:kobv:11-110-18452/25078-5
dc.identifier.doihttp://dx.doi.org/10.18452/24423
dc.type.versionpublishedVersionnone
local.edoc.pages16none
local.edoc.type-nameZeitschriftenartikel
local.edoc.container-typeperiodical
local.edoc.container-type-nameZeitschrift
dc.description.versionPeer Reviewednone
dc.identifier.eissn1367-2630
dcterms.bibliographicCitation.doi10.1088/1367-2630/ac0c98none
dcterms.bibliographicCitation.journaltitleNew journal of physics : the open-access journal for physicsnone
dcterms.bibliographicCitation.volume23none
dcterms.bibliographicCitation.issue7none
dcterms.bibliographicCitation.articlenumber073048none
dcterms.bibliographicCitation.originalpublishernameIOPnone
dcterms.bibliographicCitation.originalpublisherplace[London]none
bua.departmentMathematisch-Naturwissenschaftliche Fakultätnone

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