First principles theoretical investigations of low Young's modulus beta Ti-Nb and Ti-Nb-Zr alloys compositions for biomedical applications

Karre, R and Niranjan, M K and Dey, Suhash Ranjan (2015) First principles theoretical investigations of low Young's modulus beta Ti-Nb and Ti-Nb-Zr alloys compositions for biomedical applications. Materials Science and Engineering: C, 50. pp. 52-58. ISSN 0928-4931

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Abstract

High alloyed β-phase stabilized titanium alloys are known to provide comparable Young's modulus as that to the human bones (~ 30 GPa) but is marred by its high density. In the present study the low titanium alloyed compositions of binary Ti–Nb and ternary Ti–Nb–Zr alloy systems, having stable β-phase with low Young's modulus are identified using first principles density functional framework. The theoretical results suggest that the addition of Nb in Ti and Zr in Ti–Nb increases the stability of the β-phase. The β-phase in binary Ti–Nb alloys is found to be fully stabilized from 22 at.% of Nb onwards. The calculated Young's moduli of binary β-Ti–Nb alloy system are found to be lower than that of pure titanium (116 GPa). For Ti–25(at.%)Nb composition the calculated Young's modulus comes out to be ~ 80 GPa. In ternary Ti–Nb–Zr alloy system, the Young's modulus of Ti–25(at.%)Nb–6.25(at.%)Zr composition is calculated to be ~ 50 GPa. Furthermore, the directional Young's moduli of these two selected binary (Ti–25(at.%)Nb) and ternary alloy (Ti–25(at.%)Nb–6.25(at.%)Zr) compositions are found to be nearly isotropic in all crystallographic directions.

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IITH Creators:	IITH Creators ORCiD Dey, Suhash Ranjan http://orcid.org/0000-0002-5148-9534
Item Type:	Article
Additional Information:	The authors would like to thank High Performance Computing (HPC) Center, IIT Hyderabad for computational calculations.
Uncontrolled Keywords:	Alloy design; Biomedical; Density functional theory; Ab-initio calculations; Elastic properties; Phase stability-prediction
Subjects:	Others > Metallurgy Materials Engineering > Materials engineering
Divisions:	Department of Material Science Engineering Department of Physics
Depositing User:	Team Library
Date Deposited:	16 Feb 2015 06:26
Last Modified:	07 Sep 2017 08:58
URI:	http://raiithold.iith.ac.in/id/eprint/1336
Publisher URL:	https://doi.org/10.1016/j.msec.2015.01.061
OA policy:	http://www.sherpa.ac.uk/romeo/issn/0928-4931/
Related URLs:	Google Scholar

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