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Theory-Guided Materials Design of Multi-Phase Ti-Nb Alloys with Bone-Matching Elastic Properties
Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Strasse 1, 40237 Düsseldorf, Germany
Department of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, Franz-Josef-Strasse 18, A-8700 Leoben, Austria
* Author to whom correspondence should be addressed.
Received: 20 July 2012; in revised form: 20 September 2012 / Accepted: 24 September 2012 / Published: 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
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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.
Friák M, Counts WA, 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(10):1853-1872.
Friák, Martin; Counts, William Art; Ma, Duancheng; Sander, Benedikt; Holec, David; Raabe, Dierk; Neugebauer, Jörg. 2012. "Theory-Guided Materials Design of Multi-Phase Ti-Nb Alloys with Bone-Matching Elastic Properties." Materials 5, no. 10: 1853-1872.