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

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dc.contributor.author Gutiérrez Moreno, José Julio
dc.contributor.author Papageorgiou, D. G.
dc.contributor.author Evangelakis, G. A.
dc.contributor.author Lekka, Ch. E.
dc.date.accessioned 2019-01-09T14:36:48Z
dc.date.available 2019-01-09T14:36:48Z
dc.date.issued 2018-12-27
dc.identifier.citation Moreno, 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.volume 124 en
dc.identifier.issued 24 en
dc.identifier.startpage 245102-1 en
dc.identifier.endpage 245102-7 en
dc.identifier.issn 0021-8979
dc.identifier.issn 1089-7550
dc.identifier.uri http://hdl.handle.net/10468/7275
dc.identifier.doi 10.1063/1.5025926
dc.description.abstract This 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.sponsorship Shenzhen University (Institute for Advanced Study) en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher AIP Publishing en
dc.relation.uri https://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/10.1063/1.5025926 en
dc.subject Biomaterials en
dc.subject Titanium alloys en
dc.subject Phase stability en
dc.subject Biomaterials en
dc.subject Polycrystalline material en
dc.subject Titanium en
dc.subject Transition metals en
dc.subject Elastic stiffness en
dc.subject Poisson's ratio en
dc.subject Elastic modulus en
dc.subject Crystal structure en
dc.subject Phase transitions en
dc.subject Crystal orientation en
dc.title An ab initio study of the structural and mechanical alterations of Ti-Nb alloys en
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother Julio Gutiérrez, Materials and Devices Centre, Tyndall National Institute, University College Cork, Ireland, T: +353 21 490 3000; E: julio.gutierrez@tyndall.ie en
dc.internal.availability Full text available en
dc.check.info Access to this article is restricted until 12 months after publication by request of the publisher. en
dc.check.date 2019-12-27
dc.description.version Published Version en
dc.contributor.funder FP7 People: Marie-Curie Actions en
dc.contributor.funder Shenzhen University en
dc.description.status Peer reviewed en
dc.identifier.journaltitle Journal of Applied Physics en
dc.internal.copyrightchecked !!CORA!! en
dc.relation.project info:eu-repo/grantAgreement/EC/FP7::SP3::PEOPLE/264635/EU/Academic-Industrial Initial Training Network on Innovative Biocompatible Titanium-base Structures for Orthopaedics/BIOTINET en


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