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Magnetocrystalline effects on the subsurface hydrogen diffusion in γ-Fe(0 0 1)

  • The effect of magnetism on hydrogen adsorption and subsurface diffusion through face-centred cubic (fcc) γ-Fe(0 0 1) was investigated using spin-polarised density functional theory (s-DFT). The non-magnetic (NM), ferromagnetic (FM), and antiferromagnetic single (AFM1) and double layer (AFMD) structures were considered. For each magnetic state, the hydrogen preferentially adsorbs at the fourfold site, with adsorption energies of 4.07, 4.12, 4.03 and 4.05 eV/H atom for the NM, FM, AFM1 and AFMD structures. A total barrier of 1.34, 0.90, 1.32 and 1.25 eV and a bulk-like diffusion barrier of 0.6, 0.2, 0.4 and 0.3 eV were calculated for the NM, FM, AFM1 and AFMD magnetic states. The Fe atoms nearest to the H atom exhibited a reduced magnetic moment, whereas the next-nearest neighbour Fe atoms exhibited a non-negligible local perturbation in the magnetic moment. The presence of magnetically ordered structures has a minimal influence on the minimum energy path for H diffusion through the lattice and on the adsorption of H atoms on the Fe(0 0 1) surface, but we computed a significant reduction of the bulk-like diffusion barriers with respect to the non-magnetic state of fcc γ-Fe.

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Author:Urslaan Chohan, Enrique Jimenez-Melero, Sven P. K. KöhlerORCiD
DOI original:https://doi.org/10.1016/j.commatsci.2018.06.025
Parent Title (English):Computational Materials Science
Document Type:Article
Year of Completion:2018
Publishing Institution:Hochschule Hannover
Release Date:2022/05/24
Tag:density functional theory; gamma iron; hydrogen; magnetism
GND Keyword:Magnetismus; Wasserstoff; Adsorption; Eisen <gamma->; Dichtefunktionalformalismus
First Page:57
Last Page:63
Link to catalogue:1805837125
Institutes:Fakultät II - Maschinenbau und Bioverfahrenstechnik
DDC classes:660 Technische Chemie
Licence (German):License LogoCreative Commons - CC BY-NC-ND - Namensnennung - Nicht kommerziell - Keine Bearbeitungen 4.0 International