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Materials 2012, 5(10), 1853-1872; doi:10.3390/ma5101853
Article

Theory-Guided Materials Design of Multi-Phase Ti-Nb Alloys with Bone-Matching Elastic Properties

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Received: 20 July 2012 / Revised: 20 September 2012 / Accepted: 24 September 2012 / Published: 15 October 2012
Download PDF [736 KB, 15 October 2012; original version 15 October 2012]

Abstract

We present a scale-bridging approach for modeling the integral elasticresponse of polycrystalline composite that is based on a multi-disciplinary combination of(i) parameter-free first-principles calculations of thermodynamic phase stability andsingle-crystal elastic stiffness; and (ii) homogenization schemes developed forpolycrystalline aggregates and composites. The modeling is used as a theory-guidedbottom-up materials design strategy and applied to Ti-Nb alloys as promising candidatesfor biomedical implant applications. The theoretical results (i) show an excellent agreementwith experimental data and (ii) reveal a decisive influence of the multi-phase character ofthe polycrystalline composites on their integral elastic properties. The study shows thatthe results based on the density functional theory calculations at the atomistic level canbe directly used for predictions at the macroscopic scale, effectively scale-jumping severalorders of magnitude without using any empirical parameters.
Keywords: bio-materials; ab initio; Ti alloys; multi-phase composites; multi-scale;finite element method; biocompatibility bio-materials; ab initio; Ti alloys; multi-phase composites; multi-scale; finite element method; biocompatibility
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Friák, M.; Counts, W.A.; Ma, D.; Sander, B.; Holec, D.; Raabe, D.; Neugebauer, J. Theory-Guided Materials Design of Multi-Phase Ti-Nb Alloys with Bone-Matching Elastic Properties. Materials 2012, 5, 1853-1872.

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