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First-principles study of 4d solute diffusion in nickel

  • Intergranular and Interphase Boundaries
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Abstract

Diffusion of the 4d transition elements in Ni has been investigated within the five-frequency model framework using migration energy barriers calculated from the first principles. Agreement with counterintuitive experimental/calculated data is observed; atoms in the middle of 4d row have the smallest atomic radii while exhibiting the lowest diffusivity as compared to larger atoms at the beginning and the end of 4d row. We show that 4d solute diffusion is controlled mainly by the size misfit. The larger atoms have higher solute–vacancy binding energies and lower migration barriers. Both were shown to correlate with a displacement of the equilibrium solute position toward the adjacent vacancy. The difference in mechanisms controlling sp- and transition elements diffusion rates in Ni is discussed.

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Acknowledgements

The work of Lomaev I.L. was partially supported by a RFBR Project No. 13-03-00641 and Ural Branch of RAS Project No 12-U-2-1004.

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Authors and Affiliations

  1. Science for Technology LLC, Leninskiy pr-t 95, 119313, Moscow, Russia

    I. L. Lomaev, S. V. Okatov & Yu. N. Gornostyrev

  2. Institute of Quantum Materials Science, 620107, Yekaterinburg, Russia

    I. L. Lomaev, S. V. Okatov & Yu. N. Gornostyrev

  3. UTRC, United Technologies Corporation, 411 Silver Lane 129-21, East Hartford, CT, 06108, USA

    D. L. Novikov & S. F. Burlatsky

  4. Institute of Metal Physics, Ural Branch of RAS, 620990, Yekaterinburg, Russia

    I. L. Lomaev & Yu. N. Gornostyrev

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  1. I. L. Lomaev
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  2. D. L. Novikov
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  3. S. V. Okatov
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  4. Yu. N. Gornostyrev
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  5. S. F. Burlatsky
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Correspondence to I. L. Lomaev.

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Lomaev, I.L., Novikov, D.L., Okatov, S.V. et al. First-principles study of 4d solute diffusion in nickel. J Mater Sci 49, 4038–4044 (2014). https://doi.org/10.1007/s10853-014-8119-1

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  • DOI: https://doi.org/10.1007/s10853-014-8119-1

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