Electronic structure and bonding of hydrogen in a screw dislocated bcc Fe
The bonding of H-Fe is analyzed using qualitative electronic calculations in the framework of the atom superposition and electron delocalization orbital cluster method (ASED-MO). The changes in the electronic structure of bcc Fe upon introduction, a screw dislocation are compared with Fe surfaces. A...
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| Autores principales: | , , |
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| Formato: | JOUR |
| Materias: | |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_01694332_v172_n1-2_p8_Juan |
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| Sumario: | The bonding of H-Fe is analyzed using qualitative electronic calculations in the framework of the atom superposition and electron delocalization orbital cluster method (ASED-MO). The changes in the electronic structure of bcc Fe upon introduction, a screw dislocation are compared with Fe surfaces. A comparison is drawn with H adsorption at Fe (1̄12) surface and H absorption in the bulk Fe with a dislocation. The results suggest that the detrimental effect of H on the Fe-Fe bonds in a screw dislocation is almost half-severe than in other defects, such as an edge dislocation or vacancy and it is limited to its first neighbor. An analysis of the orbital interaction reveals that Fe-H bonding involves mainly the Fe 4s and H 1s orbitals. When H is in the bulk, the region near screw dislocation core is much more repulsive than in a normal Fe lattice. These results allow us consider that H accumulation could be less favorable near a screw dislocation than an edge dislocation. |
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