2008/11/02 by Dierk Raabe, D. Raabe, B. Sander +11
Engineering · Materials Science · Physics and Astronomy · #FOS: Physical sciences #Intermetallics and Advanced Alloy Properties #Materials Science (cond-mat.mtrl-sci) #Nuclear Materials and Properties #Titanium Alloys Microstructure and Properties #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.0811.0157
23 pages, progress report on ab initio alloy design
arxiv created 2008/11/02 · openalex publication_date 2008/11/02 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01
In this progress report we present a new approach to the ab-initio guided bottom up design of beta-Ti alloys for biomedical applications using a quantum mechanical simulation method in conjunction with experiments. Parameter-free density functional theory calculations are used to provide theoretical guidance in selecting and optimizing Ti-based alloys with respect to three constraints: (i) the use of non-toxic alloy elements; (ii) the stabilization of the body centered cubic beta phase at room temperature; (iii) the reduction of the elastic stiffness compared to existing Ti-based alloys. Following the theoretical predictions, the alloys of interest are cast and characterized with respect to their crystallographic structure, microstructure, texture, and elastic stiffness. Due to the complexity of the ab initio calculations, the simulations have been focused on a set of binary systems of Ti with two different high melting bcc metals, namely, Nb and Mo. Various levels of model approximations to describe mechanical and thermodynamic properties are tested and critically evaluated. The experiments are conducted both, on some of the binary alloys and on two more complex engineering alloy variants, namely, Ti-35wt.%Nb-7wt.%Zr-5wt.%Ta and a Ti-20wt.%Mo-7wt.%Zr-5wt.%Ta.