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Effect of Impurities on the Oxygen Adsorption Properties on the NiTi(110) Surface

  • ORDER, DISORDER, AND PHASE TRANSITION IN CONDENSED SYSTEM
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Abstract

The effect of 3d–5d elements on the oxygen adsorption energy on the NiTi(110) surface has been studied by the projector augmented-waves method within density functional theory. It is shown that almost all elements, except for a few elements of the end of d periods, lead to an increase in the adsorption energy if they substitute for nickel. On the contrary, the substitutional impurities in the titanium sublattice lower this energy. Based on the analysis of the electronic characteristics of the surface with impurities, it has been found that an increase/decrease in the oxygen adsorption energy on NiTi(110) correlates with a change in the ionic contribution to the mechanism of oxygen bonding with the surface.

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REFERENCES

  1. S. A. Shabalovskaya, J. Anderegg, and J. Van Humbeeck, Acta Biomater. 4, 447 (2008).

    Article  Google Scholar 

  2. H. Tian, D. Schryvers, D. Liu, et al., Acta Biomater. 7, 892 (2011).

    Article  Google Scholar 

  3. S. E. Kulkova, A. V. Bakulin, Q. M. Hu, et al., Phys. B (Amsterdam, Neth.) 426, 118 (2013).

  4. A. V. Bakulin, T. I. Spiridonova, and S. E. Kulkova, Comput. Mater. Sci. 148, 1 (2018).

    Article  Google Scholar 

  5. V. G. Pushin, V. V. Kondrat’ev, and V. N. Khachin, Transients and Martensitic Transformations (UrO RAN, Yekaterinburg, 1998) [in Russian].

    Google Scholar 

  6. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).

    Article  ADS  Google Scholar 

  7. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).

    Article  ADS  Google Scholar 

  8. G. Kresse and J. Hafner, Phys. Rev. B 48, 13115 (1993).

    Article  ADS  Google Scholar 

  9. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996).

    Article  Google Scholar 

  10. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).

    Article  ADS  Google Scholar 

  11. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).

    Article  ADS  MathSciNet  Google Scholar 

  12. E. A. Brandes and G. B. Brook, Smithells Metals Reference Book, 7th ed. (Butterworth–Heinemen, London, 1992).

    Google Scholar 

  13. M. Nolan and S. A. M. Tofail, Biomaterials 31, 3439 (2010).

    Article  Google Scholar 

  14. A. V. Bakulin, S. E. Kulkova, Q. M. Hu, and R. Yang, J. Exp. Theor. Phys. 120, 257 (2015).

    Article  ADS  Google Scholar 

  15. M. Pohl, T. Glogowski, S. Kühn, et al., Mater. Sci. Eng. A 481–482, 123 (2008).

  16. W. Tang, E. Sanville, and G. Henkelman, J. Phys.: Condens. Matter 21, 084204 (2009).

    ADS  Google Scholar 

  17. N. G. Limas and T. A. Manz, RSC Adv. 6, 45727 (2016).

    Article  Google Scholar 

  18. T. A. Manz and N. G. Limas, RSC Adv. 6, 47771 (2016).

    Article  Google Scholar 

  19. A. V. Bakulin and S. E. Kulkova, J. Exp. Theor. Phys. 127, 1046 (2018).

    Article  ADS  Google Scholar 

  20. S. E. Kulkova, A. V. Bakulin, Q. M. Hu, et al., Mater. Today: Proc. 2S, 615 (2015).

    Google Scholar 

  21. B. Hammer and J. K. Nørskov, Surf. Sci. 343, 211 (1995).

    Article  ADS  Google Scholar 

  22. V. E. Egorushkin, S. E. Kul’kova, N. V. Mel’nikova, and A. N. Ponomarev, J. Exp. Theor. Phys. 101, 350 (2005).

    Article  ADS  Google Scholar 

  23. R. Dronskowski and P. E. Blöchl, J. Phys. Chem. 97, 8617 (1993).

    Article  Google Scholar 

  24. S. Maintz, V. L. Deringer, A. L. Tchougreeff, et al., J. Comput. Chem. 37, 1030 (2016).

    Article  Google Scholar 

  25. S. E. Kulkova, A. V. Bakulin, S. S. Kulkov, et al., Phys. Scr. 90, 094010 (2015).

    Article  ADS  Google Scholar 

  26. F. P. Ping, Q. M. Hu, A. V. Bakulin, et al., Intermet. 68, 57 (2016).

    Article  Google Scholar 

  27. G. S. Firstov, R. G. Vitchev, H. Kumar, et al., Biomaterials 23, 4863 (2008).

    Article  Google Scholar 

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Funding

This work was supported by project III.23.2.8 of the Institute of Strength Physics and Materials Science, Siberian Branch, Russian Academy of Sciences, and partly by the Russian Foundation for Basic Research (grant no. 18-03-00064_a) and Tomsk State University Competitiveness Improvement Program. Calculations were carried out using a supercomputer SKIF-Cyberia in Tomsk State University.

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Authors and Affiliations

  1. Institute of Strength Physics and Materials Science, Siberian Branch, Russian Academy of Sciences, 634055, Tomsk, Russia

    A. V. Bakulin

  2. National Research Tomsk State University, 634050, Tomsk, Russia

    S. E. Kulkova

Authors
  1. A. V. Bakulin
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  2. S. E. Kulkova
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Correspondence to A. V. Bakulin.

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Translated by A. Zeigarnik

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Bakulin, A.V., Kulkova, S.E. Effect of Impurities on the Oxygen Adsorption Properties on the NiTi(110) Surface. J. Exp. Theor. Phys. 129, 413–420 (2019). https://doi.org/10.1134/S1063776119070033

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  • DOI: https://doi.org/10.1134/S1063776119070033

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