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

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Ab-initio and experimental study of phase stability of Ti-Nb alloys. / Gutiérrez Moreno, J. J.; Bönisch, Matthias; Panagiotopoulos, N. T. et al.
In: Journal of alloys and compounds, Vol. 696.2017, No. 5 March, 05.03.2017, p. 481-489.

Research output: Contribution to journalArticleResearchpeer-review

Harvard

Gutiérrez Moreno, JJ, Bönisch, M, Panagiotopoulos, NT, Calin, M, Papageorgiou, DG, Gebert, A, Eckert, J, Evangelakis, GA & Lekka, CE 2017, 'Ab-initio and experimental study of phase stability of Ti-Nb alloys', Journal of alloys and compounds, vol. 696.2017, no. 5 March, pp. 481-489. https://doi.org/10.1016/j.jallcom.2016.11.231

APA

Gutiérrez Moreno, J. J., Bönisch, M., Panagiotopoulos, N. T., Calin, M., Papageorgiou, D. G., Gebert, A., Eckert, J., Evangelakis, G. A., & Lekka, C. E. (2017). Ab-initio and experimental study of phase stability of Ti-Nb alloys. Journal of alloys and compounds, 696.2017(5 March), 481-489. https://doi.org/10.1016/j.jallcom.2016.11.231

Vancouver

Gutiérrez Moreno JJ, Bönisch M, Panagiotopoulos NT, Calin M, Papageorgiou DG, Gebert A et al. Ab-initio and experimental study of phase stability of Ti-Nb alloys. Journal of alloys and compounds. 2017 Mar 5;696.2017(5 March):481-489. Epub 2016 Nov 18. doi: 10.1016/j.jallcom.2016.11.231

Author

Gutiérrez Moreno, J. J. ; Bönisch, Matthias ; Panagiotopoulos, N. T. et al. / Ab-initio and experimental study of phase stability of Ti-Nb alloys. In: Journal of alloys and compounds. 2017 ; Vol. 696.2017, No. 5 March. pp. 481-489.

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@article{75e701bc85de41a4a69ea1fd67de9f88,
title = "Ab-initio and experimental study of phase stability of Ti-Nb alloys",
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.",
keywords = "Biomaterials, Phase stability, Titanium alloys",
author = "{Guti{\'e}rrez Moreno}, {J. J.} and Matthias B{\"o}nisch and Panagiotopoulos, {N. T.} and Mariana Calin and Papageorgiou, {D. G.} and Annett Gebert and J{\"u}rgen Eckert and Evangelakis, {G. A.} and Lekka, {Ch E.}",
year = "2017",
month = mar,
day = "5",
doi = "10.1016/j.jallcom.2016.11.231",
language = "English",
volume = "696.2017",
pages = "481--489",
journal = "Journal of alloys and compounds",
issn = "0925-8388",
publisher = "Elsevier",
number = "5 March",

}

RIS (suitable for import to EndNote) - Download

TY - JOUR

T1 - Ab-initio and experimental study of phase stability of Ti-Nb alloys

AU - Gutiérrez Moreno, J. J.

AU - Bönisch, Matthias

AU - Panagiotopoulos, N. T.

AU - Calin, Mariana

AU - Papageorgiou, D. G.

AU - Gebert, Annett

AU - Eckert, Jürgen

AU - Evangelakis, G. A.

AU - Lekka, Ch E.

PY - 2017/3/5

Y1 - 2017/3/5

N2 - 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.

AB - 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.

KW - Biomaterials

KW - Phase stability

KW - Titanium alloys

UR - http://www.scopus.com/inward/record.url?scp=84998879852&partnerID=8YFLogxK

U2 - 10.1016/j.jallcom.2016.11.231

DO - 10.1016/j.jallcom.2016.11.231

M3 - Article

AN - SCOPUS:84998879852

VL - 696.2017

SP - 481

EP - 489

JO - Journal of alloys and compounds

JF - Journal of alloys and compounds

SN - 0925-8388

IS - 5 March

ER -