Diffusion Properties of Oxygen in the γ-TiAl Alloy

Autor:	S. S. Kulkov, Svetlana E. Kulkova, Alexander V. Bakulin
Rok vydání:	2020
Předmět:	Materials science Solid-state physics Phonon Alloy General Physics and Astronomy Thermodynamics chemistry.chemical_element Activation energy engineering.material 01 natural sciences Oxygen chemistry 0103 physical sciences engineering Density functional theory Diffusion (business) 010306 general physics Saddle
Zdroj:	Journal of Experimental and Theoretical Physics. 130:579-590
ISSN:	1090-6509 1063-7761
DOI:	10.1134/s1063776120030115
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::970b0acd39eebb7ccae7cec7cb0ce64c https://doi.org/10.1134/s1063776120030115 Zobrazit plný text záznamu Plný text ve formátu PDF Plný text ve formátu HTML
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