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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