Title of article
First-principles study of the hydrogen absorption at Σ5 symmetrical tilt grain boundary in B2-TiFe alloy
Author/Authors
Kulkova، نويسنده , , S.E. and Kulkov، نويسنده , , S.S. and Bakulin، نويسنده , , A.V. and Hocker، نويسنده , , S. and Schmauder، نويسنده , , S.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2012
Pages
8
From page
6666
To page
6673
Abstract
We present a density functional theory (DFT) study of the hydrogen-metal interaction in the B2-TiFe alloy with Σ5(310) symmetrical tilt grain boundary (GB) and (310) free surface (FS). The influence of hydrogen on the electronic properties of alloy with GB and FS is analyzed for different hydrogen sorption sites. The hydrogen absorption/adsorption, binding and segregation energies are calculated at GB and FS. Our calculations reveal that H segregates more strongly to the surface than to the GB that results in decrease in the Griffith work, i.e., H makes the fracture of the GB easier.
Keywords
Electronic structure , Grain boundaries , surface , Hydrogen absorption/adsorption
Journal title
International Journal of Hydrogen Energy
Serial Year
2012
Journal title
International Journal of Hydrogen Energy
Record number
1670955
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