Ab-initio and experimental study of phase stability of Ti-Nb alloys

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dc.check.date2018-11-18
dc.check.infoAccess to this item is restricted until 24 months after publication by the request of the publisher.en
dc.contributor.authorGutiérrez Moreno, José Julio
dc.contributor.authorBönisch, M.
dc.contributor.authorPanagiotopoulos, N. T.
dc.contributor.authorCalin, M.
dc.contributor.authorPapageorgiou, D. G.
dc.contributor.authorGebert, A.
dc.contributor.authorEckert, J.
dc.contributor.authorEvangelakis, G. A.
dc.contributor.authorLekka, Ch. E.
dc.contributor.funderEuropean Commissionen
dc.contributor.funderSeventh Framework Programmeen
dc.contributor.funderDeutsche Forschungsgemeinschaften
dc.date.accessioned2017-02-02T11:35:39Z
dc.date.available2017-02-02T11:35:39Z
dc.date.issued2016-11-18
dc.description.abstractA systematic theoretical and experimental study concerning the crystallographic structure and electronic properties of Ti-xNb (x < 50 at%) alloys is presented, aiming to enlighten the electronic origins of the β-phase stability which is of high interest for the development of novel β stabilized Ti-based alloys for biomedical applications. Both quantum-mechanical calculations and X-ray diffraction found several structural phases depending on Nb concentration. The ab-initio total energy results reveal that at low Nb contents the α′ and ω phases are favoured while at Nb content >18.75 at% the β-phase is favoured against all other crystallographic structures in line with the experimental results. Interestingly, at high Nb content the α′ and ω hexagonal phases become unstable due to the electronic band filling close to the Fermi level EF, which is mainly due to Nb-p and Ti-d antibonding hybridizations. On the contrary, in the cubic β-Ti-25Nb (at%) the depletion of the occupied electronic states at the EF occurs mainly due to Nb-d and Ti-d bonding interactions, resulting in a stable β-TiNb structure. These data could enlighten the electronic origin of the Ti-Nb phase stability, thus, may contribute to the design of β stabilized low moduli Ti-based alloys suitable for load-bearing biomedical applications.en
dc.description.sponsorshipGerman Science Foundation (within SFB/Transregio 79)en
dc.description.statusPeer revieweden
dc.description.versionAccepted Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationGutiérrez Moreno, J. J., Bönisch, M., Panagiotopoulos, N. T., Calin, M., Papageorgiou, D. G., Gebert, A., Eckert, J., Evangelakis, G. A. and Lekka, C. E. (2017) 'Ab-initio and experimental study of phase stability of Ti-Nb alloys', Journal of Alloys and Compounds, 696, pp. 481-489. 10.1016/j.jallcom.2016.11.231en
dc.identifier.doi10.1016/j.jallcom.2016.11.231
dc.identifier.endpage489en
dc.identifier.issn0925-8388
dc.identifier.journaltitleJournal of Alloys and Compoundsen
dc.identifier.startpage481en
dc.identifier.urihttps://hdl.handle.net/10468/3552
dc.identifier.volume696en
dc.language.isoenen
dc.publisherElsevieren
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.rights© 2016 Elsevier B.V. This manuscript version is made available under the CC-BY-NC-ND 4.0 licenseen
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/en
dc.subjectBiomaterialsen
dc.subjectTitanium alloysen
dc.subjectPhase stabilityen
dc.titleAb-initio and experimental study of phase stability of Ti-Nb alloysen
dc.typeArticle (peer-reviewed)en
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