Abstract
It is well known that adding elements, especially β-Ti stabilizers, are holding a significant effect on titanium alloy strength due to the solution and precipitate strengthening mechanisms. In order to reveal the Fe strengthening mechanism in titanium, this study investigate the effect of Fe on the stability of β-Ti and the phase transition between α, β and ω phase with first-principle calculations. According to our study, Fe is a strong β-Ti phase stabilizer could owe to the 3d orbital into eg and t2g states which results in strong hybridization between Fe-d orbital and Ti-d orbital. The phase transition from ω to β or from α to β becomes easier for Fe-doped Ti compared to pure titanium. Based on our results, it is found that one added Fe atom can lead the phase transition (ω → β) of at least nine titanium atoms, which further proves that Fe has a strong stabilizing effect on β-Ti phase. This result provides a solid guide for the future design of high-strength titanium with the addition of Fe.
Highlights
Academic Editors: Stefan Pogatscher and Peter J
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Titanium alloys are widely used in aerospace, marine engineering, biomedical and other fields owing to their low density, high specific strength, high corrosion resistance and high biocompatibility
Summary
Publisher’s Note: MDPI stays neutral with regard to jurisdictional claims in published maps and institutional affiliations. Our latest work [4,5,6] reveals that Ti-Fe binary alloys with trace Fe addition (Fe < 4 wt.%) are presenting an excellent mechanical property, better corrosion resistance and good biocompatibility when compared with pure titanium and most Ti-X binary alloys designed for dental implants application due to the phase composition controlling and grain refinement effects. The microstructure, bending strength, and bending modulus of Ti-5Nb-xFe with Fe content of 1–5 wt.% were studied by Hsu. et al [8,9]. Min et al [10,11] investigated the microstructure, tensile properties, and corrosion behavior of Ti-15Mo-xFe alloys They found that the development of α”martensite and athermal ω phases was greatly suppressed due to Fe addition. Through the charge density distribution, projected density of states (PDOS), the mechniam of Fe stabilization on β-Ti has been studied
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