Theoretical study of hydrogen absorption near symmetric tilt grain boundaries in Pd and TiFe |
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Authors: | S S Kul’kov S V Eremeev and S E Kul’kova |
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Institution: | (1) Department of Advanced Materials Science, The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8651, Japan;(2) Institute of Engineering Innovation, The University of Tokyo, 2-11-16 Yayoi, Bunkyo-ku, Tokyo 113-8656, Japan; |
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Abstract: | The results of calculations of the atomic and electron structure of Pd and TiFe with symmetrical Σ5 tilt grain boundaries
obtained using the methods of electron density functional theory are reported. Hydrogen sorption at tilt grain boundaries
and corresponding surfaces is considered. It is shown that the hydrogen absorption energy increases in magnitude by ∼0.2 eV
at the Pd Σ5(210) grain boundary and by ∼0.5 eV in B2-TiFe with the Σ5(310) grain boundary. The binding energy of hydrogen
in palladium, as well as in TiFe, in the most preferred positions at the surface is higher than near grain boundaries. It
is found that, as in the case of a defect-free material, the following tendency is observed at a symmetrical tilt grain boundary:
the strong bond of the impurity at the grain boundary in the metal or alloy matrix reduces the sorption energy of hydrogen. |
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