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

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dc.contributor.author Gutiérrez Moreno, José Julio
dc.contributor.author Bönisch, M.
dc.contributor.author Panagiotopoulos, N. T.
dc.contributor.author Calin, M.
dc.contributor.author Papageorgiou, D. G.
dc.contributor.author Gebert, A.
dc.contributor.author Eckert, J.
dc.contributor.author Evangelakis, G. A.
dc.contributor.author Lekka, Ch. E.
dc.date.accessioned 2017-02-02T11:35:39Z
dc.date.available 2017-02-02T11:35:39Z
dc.date.issued 2016-11-18
dc.identifier.citation Gutiérrez 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.2016.11.231 en
dc.identifier.volume 696 en
dc.identifier.startpage 481 en
dc.identifier.endpage 489 en
dc.identifier.issn 0925-8388
dc.identifier.uri http://hdl.handle.net/10468/3552
dc.identifier.doi 10.1016/j.jallcom.2016.11.231
dc.description.abstract A 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.sponsorship German Science Foundation (within SFB/Transregio 79) en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher Elsevier en
dc.rights © 2016 Elsevier B.V. This manuscript version is made available under the CC-BY-NC-ND 4.0 license en
dc.rights.uri http://creativecommons.org/licenses/by-nc-nd/4.0/ en
dc.subject Biomaterials en
dc.subject Titanium alloys en
dc.subject Phase stability en
dc.title Ab-initio and experimental study of phase stability 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 item is restricted until 24 months after publication by the request of the publisher. en
dc.check.date 2018-11-18
dc.description.version Accepted Version en
dc.contributor.funder European Commission en
dc.contributor.funder Seventh Framework Programme en
dc.contributor.funder Deutsche Forschungsgemeinschaft en
dc.description.status Peer reviewed en
dc.identifier.journaltitle Journal of Alloys and Compounds 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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© 2016 Elsevier B.V. This manuscript version is made available under the CC-BY-NC-ND 4.0 license Except where otherwise noted, this item's license is described as © 2016 Elsevier B.V. This manuscript version is made available under the CC-BY-NC-ND 4.0 license
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