Diffusion Properties of Hydrogen in B2-TiFe

The diffusion properties of hydrogen in B2-TiFe alloy were studied in the framework of density functional theory and transition state theory. It was found that the diffusion of hydrogen occurs through atom jump between octahedral positions surrounded by two iron atoms and four titanium atoms. In the...

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Bibliographic Details
Published inPhysical mesomechanics Vol. 25; no. 5; pp. 424 - 431
Main Authors Kulkova, S. E., Bakulin, A. V., Chumakova, L. S.
Format Journal Article
LanguageEnglish
Published Moscow Pleiades Publishing 01.10.2022
Springer Nature B.V
Subjects
Classical Mechanics
Density functional theory
Diffusion
Diffusion coefficient
Intermetallic compounds
Iron compounds
Materials Science
Mathematical analysis
Physics
Physics and Astronomy
Solid State Physics
Temperature dependence
Titanium base alloys
Titanium compounds
TiFe alloy
diffusion
hydrogen
density functional theory
transition state theory
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Summary:The diffusion properties of hydrogen in B2-TiFe alloy were studied in the framework of density functional theory and transition state theory. It was found that the diffusion of hydrogen occurs through atom jump between octahedral positions surrounded by two iron atoms and four titanium atoms. In the case of hydrogen diffusion along the direction with a first-order transition state, the migration barrier was equal to 0.57 eV. A higher barrier of 0.99 eV was obtained along the direction with a second-order transition state. Analytical expressions were derived for the temperature-dependent diffusion coefficient of hydrogen in the alloy using Landman’s method. It was shown that taking into account second-order transition states insignificantly affects the diffusion coefficient.
ISSN:1029-9599
1990-5424
DOI:10.1134/S1029959922050058