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Abstract:

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.

Registro:

Documento: Artículo
Título:Electronic structure and bonding of hydrogen in a screw dislocated bcc Fe
Autor:Juan, A.; Irigoyen, B.; Gesari, S.
Ciudad:Amsterdam
Filiación:Departamento de Física, Univ. Nac. Sur, Av. Alem 1253, 8000, Bahía Blanca, Argentina
Universidad de Buenos Aires, Cd. Univ., Pabellon Industrias, P., Buenos Aires, Argentina
Palabras clave:Adsorption; Bonding; Computer simulation; Dislocations (crystals); Electronic structure; Hydrogen; Interfaces (materials); Mathematical models; Single crystals; Atom superposition; Electron delocalization orbital cluster method; Low index single crystal surfaces; Steel
Año:2001
Volumen:172
Número:1-2
Página de inicio:8
Página de fin:17
DOI: http://dx.doi.org/10.1016/S0169-4332(00)00820-5
Título revista:Applied Surface Science
Título revista abreviado:Appl Surf Sci
ISSN:01694332
CODEN:ASUSE
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01694332_v172_n1-2_p8_Juan

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Citas:

---------- APA ----------
Juan, A., Irigoyen, B. & Gesari, S. (2001) . Electronic structure and bonding of hydrogen in a screw dislocated bcc Fe. Applied Surface Science, 172(1-2), 8-17.
http://dx.doi.org/10.1016/S0169-4332(00)00820-5
---------- CHICAGO ----------
Juan, A., Irigoyen, B., Gesari, S. "Electronic structure and bonding of hydrogen in a screw dislocated bcc Fe" . Applied Surface Science 172, no. 1-2 (2001) : 8-17.
http://dx.doi.org/10.1016/S0169-4332(00)00820-5
---------- MLA ----------
Juan, A., Irigoyen, B., Gesari, S. "Electronic structure and bonding of hydrogen in a screw dislocated bcc Fe" . Applied Surface Science, vol. 172, no. 1-2, 2001, pp. 8-17.
http://dx.doi.org/10.1016/S0169-4332(00)00820-5
---------- VANCOUVER ----------
Juan, A., Irigoyen, B., Gesari, S. Electronic structure and bonding of hydrogen in a screw dislocated bcc Fe. Appl Surf Sci. 2001;172(1-2):8-17.
http://dx.doi.org/10.1016/S0169-4332(00)00820-5