An ab initio study of the structural and mechanical alterations of Ti-Nb alloys

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dc.check.date2019-12-27
dc.check.infoAccess to this article is restricted until 12 months after publication by request of the publisher.en
dc.contributor.authorGutiérrez Moreno, José Julio
dc.contributor.authorPapageorgiou, D. G.
dc.contributor.authorEvangelakis, G. A.
dc.contributor.authorLekka, Ch. E.
dc.contributor.funderFP7 People: Marie-Curie Actionsen
dc.contributor.funderShenzhen Universityen
dc.date.accessioned2019-01-09T14:36:48Z
dc.date.available2019-01-09T14:36:48Z
dc.date.issued2018-12-27
dc.description.abstractThis article describes a systematic theoretical investigation of the role of Nb substitution on the structural and mechanical properties of Ti-Nb alloys. The aim is to understand the origin of the low-rigidity of some of these materials. This quality makes these materials suitable for metallic implants. The mechanical stability conditions in conjunction with the calculated elastic constants of Ti-Nb predict the destabilization of α′ and ω structures, while the β-phase can be stabilized for Nb content above 10 at. %. The evaluated Young's moduli (E) follow the sequence of Eω > Eα′ > Εα″ > Εβ, revealing high Eω and Eα′ values (greater than 120 GPa), while the Eβ value converges to approximately 87 GPa. The averaged E, estimated from a weighted average of Eω, Eα′, Εα″, and Εβ ab initio values, reproduces the experimental Ti-Nb Young's modulus w-shaped curve. Young's modulus surface reveals highly anisotropic E values for all Ti-Nb phases. Eβ exhibits values under 30 GPa along the [100] direction for Nb compositions larger than 12 at. %, suggesting that the orientational growth of a Ti-Nb alloy is important for the design of low-rigidity alloys, especially at small Nb concentrations. These results can be used as a guide for the design of novel low-rigidity alloys for biomedical applications.en
dc.description.sponsorshipShenzhen University (Institute for Advanced Study)en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationMoreno, J. J. G., Papageorgiou, D. G., Evangelakis, G. A. and Lekka, C. E. (2018) 'An ab initio study of the structural and mechanical alterations of Ti-Nb alloys', Journal of Applied Physics, 124(24), 245102 (7 pp).en
dc.identifier.doi10.1063/1.5025926
dc.identifier.endpage245102-7en
dc.identifier.issn0021-8979
dc.identifier.issn1089-7550
dc.identifier.issued24en
dc.identifier.journaltitleJournal of Applied Physicsen
dc.identifier.startpage245102-1en
dc.identifier.urihttps://hdl.handle.net/10468/7275
dc.identifier.volume124en
dc.language.isoenen
dc.publisherAIP Publishingen
dc.relation.projectinfo:eu-repo/grantAgreement/EC/FP7::SP3::PEOPLE/264635/EU/Academic-Industrial Initial Training Network on Innovative Biocompatible Titanium-base Structures for Orthopaedics/BIOTINETen
dc.relation.urihttps://aip.scitation.org/doi/abs/10.1063/1.5025926
dc.rights© 2018, AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Journal of Applied Physics 2018 124:24and may be found at https://aip.scitation.org/doi/abs/10.1063/1.5025926en
dc.subjectBiomaterialsen
dc.subjectTitanium alloysen
dc.subjectPhase stabilityen
dc.subjectBiomaterialsen
dc.subjectPolycrystalline materialen
dc.subjectTitaniumen
dc.subjectTransition metalsen
dc.subjectElastic stiffnessen
dc.subjectPoisson's ratioen
dc.subjectElastic modulusen
dc.subjectCrystal structureen
dc.subjectPhase transitionsen
dc.subjectCrystal orientationen
dc.titleAn ab initio study of the structural and mechanical alterations of Ti-Nb alloysen
dc.typeArticle (peer-reviewed)en
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