期刊
ACTA MATERIALIA
卷 55, 期 13, 页码 4475-4487出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.actamat.2007.04.024
关键词
ab initio; metallurgy; quantum mechanics; materials design; Bcc
In this study we present a new strategy for the theory-guided bottom up design of beta-Ti alloys for biomedical applications using a quantum mechanical approach 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 body-centered cubic 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-35 wt.% Nb-7 wt.% Zr-5 wt.% Ta and Ti-20 wt.% Mo-7 wt.% Zr-5 wt.% Ta. (C) 2007 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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