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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
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Ciencias Físicas
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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
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