dc.contributor.author |
Gutiérrez Moreno, José Julio |
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dc.contributor.author |
Bönisch, M. |
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dc.contributor.author |
Panagiotopoulos, N. T. |
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dc.contributor.author |
Calin, M. |
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dc.contributor.author |
Papageorgiou, D. G. |
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dc.contributor.author |
Gebert, A. |
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dc.contributor.author |
Eckert, J. |
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dc.contributor.author |
Evangelakis, G. A. |
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dc.contributor.author |
Lekka, Ch. E. |
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dc.date.accessioned |
2017-02-02T11:35:39Z |
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dc.date.available |
2017-02-02T11:35:39Z |
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dc.date.issued |
2016-11-18 |
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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 |
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dc.identifier.volume |
696 |
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dc.identifier.startpage |
481 |
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dc.identifier.endpage |
489 |
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dc.identifier.issn |
0925-8388 |
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dc.identifier.uri |
http://hdl.handle.net/10468/3552 |
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dc.identifier.doi |
10.1016/j.jallcom.2016.11.231 |
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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. |
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dc.description.sponsorship |
German Science Foundation (within SFB/Transregio 79) |
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dc.format.mimetype |
application/pdf |
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dc.language.iso |
en |
en |
dc.publisher |
Elsevier |
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dc.rights |
© 2016 Elsevier B.V. This manuscript version is made available under the CC-BY-NC-ND 4.0 license |
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dc.rights.uri |
http://creativecommons.org/licenses/by-nc-nd/4.0/ |
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dc.subject |
Biomaterials |
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dc.subject |
Titanium alloys |
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dc.subject |
Phase stability |
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dc.title |
Ab-initio and experimental study of phase stability of Ti-Nb alloys |
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dc.type |
Article (peer-reviewed) |
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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 |
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dc.internal.availability |
Full text available |
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dc.check.info |
Access to this item is restricted until 24 months after publication by the request of the publisher. |
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dc.check.date |
2018-11-18 |
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dc.description.version |
Accepted Version |
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dc.contributor.funder |
European Commission
|
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dc.contributor.funder |
Seventh Framework Programme
|
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dc.contributor.funder |
Deutsche Forschungsgemeinschaft
|
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dc.description.status |
Peer reviewed |
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dc.identifier.journaltitle |
Journal of Alloys and Compounds |
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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 |