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: Juan, A., Irigoyen, B., Gesari, S.
Formato: JOUR
Materias:
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
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01694332_v172_n1-2_p8_Juan
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_01694332_v172_n1-2_p8_Juan
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spelling todo:paper_01694332_v172_n1-2_p8_Juan2023-10-03T15:07:06Z Electronic structure and bonding of hydrogen in a screw dislocated bcc Fe Juan, A. Irigoyen, B. Gesari, S. 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 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01694332_v172_n1-2_p8_Juan
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic 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
spellingShingle 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
Juan, A.
Irigoyen, B.
Gesari, S.
Electronic structure and bonding of hydrogen in a screw dislocated bcc Fe
topic_facet 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
description 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.
format JOUR
author Juan, A.
Irigoyen, B.
Gesari, S.
author_facet Juan, A.
Irigoyen, B.
Gesari, S.
author_sort Juan, A.
title Electronic structure and bonding of hydrogen in a screw dislocated bcc Fe
title_short Electronic structure and bonding of hydrogen in a screw dislocated bcc Fe
title_full Electronic structure and bonding of hydrogen in a screw dislocated bcc Fe
title_fullStr Electronic structure and bonding of hydrogen in a screw dislocated bcc Fe
title_full_unstemmed Electronic structure and bonding of hydrogen in a screw dislocated bcc Fe
title_sort electronic structure and bonding of hydrogen in a screw dislocated bcc fe
url http://hdl.handle.net/20.500.12110/paper_01694332_v172_n1-2_p8_Juan
work_keys_str_mv AT juana electronicstructureandbondingofhydrogeninascrewdislocatedbccfe
AT irigoyenb electronicstructureandbondingofhydrogeninascrewdislocatedbccfe
AT gesaris electronicstructureandbondingofhydrogeninascrewdislocatedbccfe
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