Journal
MATERIALS
Volume 5, Issue 10, Pages 1853-1872Publisher
MDPI
DOI: 10.3390/ma5101853
Keywords
bio-materials; ab initio; Ti alloys; multi-phase composites; multi-scale; finite element method; biocompatibility
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Funding
- Multi-Scale Modeling of Condensed Matter initiative of the Max Planck Society
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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.
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