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

Materials

Martin Friák¹  William Art Counts¹  Duancheng Ma¹  Benedikt Sander¹  David Holec²  Dierk Raabe¹ 

[1] Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Strasse 1, 40237 Düsseldorf, Germany; E-Mails:;Department of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, Franz-Josef-Strasse 18, A-8700 Leoben, Austria; E-Mail:

关键词: bio-materials;    ab initio;    Ti alloys;    multi-phase composites;    multi-scale;    finite element method;    biocompatibility;   

DOI  :  10.3390/ma5101853

来源: mdpi

【 摘 要 】

We present a scale-bridging approach for modeling the integral elastic response of polycrystalline composite that is based on a multi-disciplinary combination of (i) parameter-free first-principles calculations of thermodynamic phase stability and single-crystal elastic stiffness; and (ii) homogenization schemes developed for polycrystalline aggregates and composites. The modeling is used as a theory-guided bottom-up materials design strategy and applied to Ti-Nb alloys as promising candidates for biomedical implant applications. The theoretical results (i) show an excellent agreement with experimental data and (ii) reveal a decisive influence of the multi-phase character of the polycrystalline composites on their integral elastic properties. The study shows that the results based on the density functional theory calculations at the atomistic level can be directly used for predictions at the macroscopic scale, effectively scale-jumping several orders of magnitude without using any empirical parameters.

【 授权许可】

CC BY   
© 2012 by the authors; licensee MDPI, Basel, Switzerland.