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dc.contributor.author
Gesari, Susana Beatriz  
dc.contributor.author
Irigoyen, Beatriz del Luján  
dc.contributor.author
Juan, Alfredo  
dc.date.available
2019-04-09T15:02:15Z  
dc.date.issued
2005-04  
dc.identifier.citation
Gesari, Susana Beatriz; Irigoyen, Beatriz del Luján; Juan, Alfredo; Binding energy of hydrogen to mixed and screw dislocation; World Scientific; Surface Review And Letters; 12; 2; 4-2005; 227-232  
dc.identifier.issn
0218-625X  
dc.identifier.uri
http://hdl.handle.net/11336/73534  
dc.description.abstract
We have studied the effect of hydrogen on the cohesion of two types of dislocation in bcc iron at an atomistic level, using the atom superposition and electron delocalization molecular orbital (ASED-MO) method. The most stable positions for one hydrogen at each dislocation core were determined. It was found that the total energy of the cluster decreases when the hydrogen is located at the core. This effect is higher in a mixed dislocation in accordance with the experimental data. The computed results show that hydrogen is a strong embrittler and that a decrease in the Fe-Fe overlap population plays a dominant role in the decohesion of the crystal structure.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
World Scientific  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
Bcc Iron  
dc.subject
Bonding  
dc.subject
Electronic Structure  
dc.subject
Grain Boundary  
dc.subject.classification
Física Atómica, Molecular y Química  
dc.subject.classification
Ciencias Físicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
Binding energy of hydrogen to mixed and screw dislocation  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2019-03-15T19:23:41Z  
dc.identifier.eissn
1793-6667  
dc.journal.volume
12  
dc.journal.number
2  
dc.journal.pagination
227-232  
dc.journal.pais
Singapur  
dc.description.fil
Fil: Gesari, Susana Beatriz. Universidad Nacional del Sur. Departamento de Física; Argentina  
dc.description.fil
Fil: Irigoyen, Beatriz del Luján. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina  
dc.description.fil
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina  
dc.journal.title
Surface Review And Letters  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.worldscientific.com/doi/abs/10.1142/S0218625X05006986  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1142/S0218625X05006986