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

Abstract

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.

Atomistic Modeling‐Based Design of Novel Materials

“…[30][31][32] In some cases, also clusters beyond pairs, such as triplets, quadruplets, etc. SC-EMA [40][41][42] is a convenient on-line tool for postprocessing single-crystal elastic properties. More technical details on efficient SQS generation and related parameters can be found in refs.…”

Corrosion behavior of Ti–39Nb alloy for dentistry

“…Because of their bioinertia, elements chosen for β-phase stabilization are predominantly Nb, Ta and Zr [11]. The elastic modulus of Ti-39Nb alloy varies between 40 GPa and 60 GPa [12,13]. Additionally, another substantial aspect to be considered is corrosion resistance of these elements.…”

On the increasing of adhesive strength of nanotube layers on beta titanium alloys for medical applications

“…Bone tissue becomes poorly nourished and regenerated, which may lead to loss of the mechanical integrity of the implant-bone system [3][4][5]. Considering these facts, current materials research focuses on ␤-titanium alloys that have lower elastic modulus (approximately 40-80 GPa) than the ␣ and ␣-␤ alloys [2,[6][7][8][9]. Because of their bioinertia, the elements chosen for ␤-phase stabilization are predominantly Nb, Ta and Zr [10].…”