The role of Sn doping in the β-type Ti-25 at%Nb alloys: Experiment and ab initio calculations

J. J. Gutiérrez-Moreno, Y. Guo, K. Georgarakis, A. R. Yavari, G. A. Evangelakis, Ch E. Lekka

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    15 Citations (Scopus)

    Abstract

    β-Ti-25 at%Nb-xSn alloys with several Sn substitutions (x < 12.5 at%) were studied by ab initio calculations and compared with the Ti-25.05 at%Nb-2.04 at%Sn rods synthesized by copper mold suction casting, annealed and water quenched. Ab initio and XRD data agree that upon Sn substitution the unit cell volume increases almost linearly. It came out that in the case of Ti-25.05 at%Nb-2.08 at%Sn, the dopant's s-electrons introduce low energy states (around -8 eV) with anti-bonding characteristics with the first and second neighbouring atoms, in line with the experimental findings suggesting lowering of Young modulus. At high Sn contents, first or second neighbourhood may include Sn-Sn pairs that exhibit strong direction bonds at even lower energy states, thus resulting in increase of the Young modulus. These findings, in conjunction with the calculated electronic density of states suggest that the β-phase is stable at low Sn substitutions (<6.25 at%), while higher Sn concentration (x > 12.5 at%) induce instability. These results could be of use in the design of ternary low rigidity biocompatible TiNbSn alloys.

    Original languageEnglish
    Pages (from-to)S676-S679
    JournalJournal of Alloys and Compounds
    Volume615
    Issue numberS1
    DOIs
    Publication statusPublished - 2015 Jan 15

    Keywords

    • Density functional theory
    • Electronic properties
    • XRD

    ASJC Scopus subject areas

    • Mechanics of Materials
    • Mechanical Engineering
    • Metals and Alloys
    • Materials Chemistry

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    Gutiérrez-Moreno, J. J., Guo, Y., Georgarakis, K., Yavari, A. R., Evangelakis, G. A., & Lekka, C. E. (2015). The role of Sn doping in the β-type Ti-25 at%Nb alloys: Experiment and ab initio calculations. Journal of Alloys and Compounds, 615(S1), S676-S679. https://doi.org/10.1016/j.jallcom.2014.05.024