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Diffusion Properties of Oxygen in the γ-TiAl Alloy

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

The oxygen absorption and migration energies in the γ-TiAl alloy are calculated using the projector augmented-wave method within the density functional theory. The phonon frequencies required for estimating the average jump rate are determined at initial and saddle oxygen positions. The temperature-dependent diffusion coefficient, the activation energy, and preexponential factor D0 are calculated along axes a and c using two models, which differ in oxygen interstitial positions, and two methods (statistical, Landman). The factors that determine the temperature-dependent diffusion coefficient in the Landman model are found. On the whole, the diffusion coefficients calculated within both methods are shown to agree satisfactorily; however, the Landman model can overestimate the contributions of low-barrier paths.

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Funding

This work was supported in part by the Russian Foundation for Basic Research (project no. 18-03-00064_a), project no. III.23.2.8 of the Institute of Strength Physics and Materials Science, and the Competitiveness Improvement Program of Tomsk State University.

The numerical calculations were carried out on the SKIF-Cyberia supercomputer in Tomsk State University and the Lomonosov supercomputer in Moscow State University [48].

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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 & S. E. Kulkova

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

    A. V. Bakulin, S. S. Kulkov & S. E. Kulkova

Authors
  1. A. V. Bakulin
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  2. S. S. Kulkov
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  3. S. E. Kulkova
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Corresponding authors

Correspondence to A. V. Bakulin or S. E. Kulkova.

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Translated by K. Shakhlevich

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Bakulin, A.V., Kulkov, S.S. & Kulkova, S.E. Diffusion Properties of Oxygen in the γ-TiAl Alloy. J. Exp. Theor. Phys. 130, 579–590 (2020). https://doi.org/10.1134/S1063776120030115

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  • DOI: https://doi.org/10.1134/S1063776120030115

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