H trapping and mobility in nanostructured tungsten grain boundaries: A combined experimental and theoretical approach

Autores
González, C.; Panizo Laiz, M.; Gordillo, N.; Guerrero, Celia Leonor; Tejado, E.; Munnik, F.; Piaggi, P.; Bringa, Eduardo Marcial; Iglesias, R.; Perlado, J.M.; González Arrabal, R.
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The trapping and mobility of hydrogen in nanostructured tungsten grain boundaries (GBs) have been studied by combining experimental and density functional theory (DFT) data. Experimental results show that nanostructured W coatings with a columnar grain structure and a large number of (1 1 0)/(2 1 1) interfaces retain more H than coarsed grained W samples. To investigate the possible influence of GBs on H retention, a complete energetic analysis of a non-coherent W(1 1 0)/W(1 1 2) interface has been performed employing DFT. Our results show that this kind of non-coherent interface largely attracts point defects (both a H atom and a metallic monovacancy separately) and that the presence of these interfaces contributes to a decrease in the migration energy of the H atoms with respect to the bulk value. When both the W monovacancy and H atom are introduced together into the system, the HV complex becomes the most stable configuration and one of the mechanisms explaining the H retention in the radiation damaged GB observed experimentally.
Fil: González, C.. Universidad de Oviedo; España. Universidad Politécnica de Madrid; España
Fil: Panizo Laiz, M.. Universidad Politécnica de Madrid; España
Fil: Gordillo, N.. Universidad Politécnica de Madrid; España
Fil: Guerrero, Celia Leonor. Universidad Politécnica de Madrid; España
Fil: Tejado, E.. Consejo Superior de Investigaciones Científicas. Centro Nacional de Investigaciones Metalúrgicas; España. Universidad Politécnica de Madrid; España
Fil: Munnik, F.. Helmholtz-Zentrum Dresden Rossendorf; Alemania
Fil: Piaggi, P.. Universidad Nacional de San Martín. Instituto Sabato; Argentina
Fil: Bringa, Eduardo Marcial. Universidad Nacional de Cuyo. Facultad de Ciencias Exactas y Naturales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mendoza; Argentina
Fil: Iglesias, R.. Universidad de Oviedo; España
Fil: Perlado, J.M.. Universidad Politécnica de Madrid; España
Fil: González Arrabal, R.. Universidad Politécnica de Madrid; España
Materia
DEFECTS
GRAIN BOUNDARIES
H TRAPPING AND MOBILITY
NANOSTRUCTURED W
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/100331
Acceder
id CONICETDig_ad94cc4afefcf215eb96e7e2bd742901
oai_identifier_str oai:ri.conicet.gov.ar:11336/100331
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling H trapping and mobility in nanostructured tungsten grain boundaries: A combined experimental and theoretical approachGonzález, C.Panizo Laiz, M.Gordillo, N.Guerrero, Celia LeonorTejado, E.Munnik, F.Piaggi, P.Bringa, Eduardo MarcialIglesias, R.Perlado, J.M.González Arrabal, R.DEFECTSGRAIN BOUNDARIESH TRAPPING AND MOBILITYNANOSTRUCTURED Whttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The trapping and mobility of hydrogen in nanostructured tungsten grain boundaries (GBs) have been studied by combining experimental and density functional theory (DFT) data. Experimental results show that nanostructured W coatings with a columnar grain structure and a large number of (1 1 0)/(2 1 1) interfaces retain more H than coarsed grained W samples. To investigate the possible influence of GBs on H retention, a complete energetic analysis of a non-coherent W(1 1 0)/W(1 1 2) interface has been performed employing DFT. Our results show that this kind of non-coherent interface largely attracts point defects (both a H atom and a metallic monovacancy separately) and that the presence of these interfaces contributes to a decrease in the migration energy of the H atoms with respect to the bulk value. When both the W monovacancy and H atom are introduced together into the system, the HV complex becomes the most stable configuration and one of the mechanisms explaining the H retention in the radiation damaged GB observed experimentally.Fil: González, C.. Universidad de Oviedo; España. Universidad Politécnica de Madrid; EspañaFil: Panizo Laiz, M.. Universidad Politécnica de Madrid; EspañaFil: Gordillo, N.. Universidad Politécnica de Madrid; EspañaFil: Guerrero, Celia Leonor. Universidad Politécnica de Madrid; EspañaFil: Tejado, E.. Consejo Superior de Investigaciones Científicas. Centro Nacional de Investigaciones Metalúrgicas; España. Universidad Politécnica de Madrid; EspañaFil: Munnik, F.. Helmholtz-Zentrum Dresden Rossendorf; AlemaniaFil: Piaggi, P.. Universidad Nacional de San Martín. Instituto Sabato; ArgentinaFil: Bringa, Eduardo Marcial. Universidad Nacional de Cuyo. Facultad de Ciencias Exactas y Naturales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mendoza; ArgentinaFil: Iglesias, R.. Universidad de Oviedo; EspañaFil: Perlado, J.M.. Universidad Politécnica de Madrid; EspañaFil: González Arrabal, R.. Universidad Politécnica de Madrid; EspañaInternational Atomic Energy Agency2015-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/100331González, C.; Panizo Laiz, M.; Gordillo, N.; Guerrero, Celia Leonor; Tejado, E.; et al.; H trapping and mobility in nanostructured tungsten grain boundaries: A combined experimental and theoretical approach; International Atomic Energy Agency; Nuclear Fusion; 55; 11; 9-20150029-5515CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1088/0029-5515/55/11/113009info:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/0029-5515/55/11/113009info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:12:19Zoai:ri.conicet.gov.ar:11336/100331instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:12:19.666CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv H trapping and mobility in nanostructured tungsten grain boundaries: A combined experimental and theoretical approach
title H trapping and mobility in nanostructured tungsten grain boundaries: A combined experimental and theoretical approach
spellingShingle H trapping and mobility in nanostructured tungsten grain boundaries: A combined experimental and theoretical approach
González, C.
DEFECTS
GRAIN BOUNDARIES
H TRAPPING AND MOBILITY
NANOSTRUCTURED W
title_short H trapping and mobility in nanostructured tungsten grain boundaries: A combined experimental and theoretical approach
title_full H trapping and mobility in nanostructured tungsten grain boundaries: A combined experimental and theoretical approach
title_fullStr H trapping and mobility in nanostructured tungsten grain boundaries: A combined experimental and theoretical approach
title_full_unstemmed H trapping and mobility in nanostructured tungsten grain boundaries: A combined experimental and theoretical approach
title_sort H trapping and mobility in nanostructured tungsten grain boundaries: A combined experimental and theoretical approach
dc.creator.none.fl_str_mv González, C.
Panizo Laiz, M.
Gordillo, N.
Guerrero, Celia Leonor
Tejado, E.
Munnik, F.
Piaggi, P.
Bringa, Eduardo Marcial
Iglesias, R.
Perlado, J.M.
González Arrabal, R.
author González, C.
author_facet González, C.
Panizo Laiz, M.
Gordillo, N.
Guerrero, Celia Leonor
Tejado, E.
Munnik, F.
Piaggi, P.
Bringa, Eduardo Marcial
Iglesias, R.
Perlado, J.M.
González Arrabal, R.
author_role author
author2 Panizo Laiz, M.
Gordillo, N.
Guerrero, Celia Leonor
Tejado, E.
Munnik, F.
Piaggi, P.
Bringa, Eduardo Marcial
Iglesias, R.
Perlado, J.M.
González Arrabal, R.
author2_role author
author
author
author
author
author
author
author
author
author
dc.subject.none.fl_str_mv DEFECTS
GRAIN BOUNDARIES
H TRAPPING AND MOBILITY
NANOSTRUCTURED W
topic DEFECTS
GRAIN BOUNDARIES
H TRAPPING AND MOBILITY
NANOSTRUCTURED W
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The trapping and mobility of hydrogen in nanostructured tungsten grain boundaries (GBs) have been studied by combining experimental and density functional theory (DFT) data. Experimental results show that nanostructured W coatings with a columnar grain structure and a large number of (1 1 0)/(2 1 1) interfaces retain more H than coarsed grained W samples. To investigate the possible influence of GBs on H retention, a complete energetic analysis of a non-coherent W(1 1 0)/W(1 1 2) interface has been performed employing DFT. Our results show that this kind of non-coherent interface largely attracts point defects (both a H atom and a metallic monovacancy separately) and that the presence of these interfaces contributes to a decrease in the migration energy of the H atoms with respect to the bulk value. When both the W monovacancy and H atom are introduced together into the system, the HV complex becomes the most stable configuration and one of the mechanisms explaining the H retention in the radiation damaged GB observed experimentally.
Fil: González, C.. Universidad de Oviedo; España. Universidad Politécnica de Madrid; España
Fil: Panizo Laiz, M.. Universidad Politécnica de Madrid; España
Fil: Gordillo, N.. Universidad Politécnica de Madrid; España
Fil: Guerrero, Celia Leonor. Universidad Politécnica de Madrid; España
Fil: Tejado, E.. Consejo Superior de Investigaciones Científicas. Centro Nacional de Investigaciones Metalúrgicas; España. Universidad Politécnica de Madrid; España
Fil: Munnik, F.. Helmholtz-Zentrum Dresden Rossendorf; Alemania
Fil: Piaggi, P.. Universidad Nacional de San Martín. Instituto Sabato; Argentina
Fil: Bringa, Eduardo Marcial. Universidad Nacional de Cuyo. Facultad de Ciencias Exactas y Naturales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mendoza; Argentina
Fil: Iglesias, R.. Universidad de Oviedo; España
Fil: Perlado, J.M.. Universidad Politécnica de Madrid; España
Fil: González Arrabal, R.. Universidad Politécnica de Madrid; España
description The trapping and mobility of hydrogen in nanostructured tungsten grain boundaries (GBs) have been studied by combining experimental and density functional theory (DFT) data. Experimental results show that nanostructured W coatings with a columnar grain structure and a large number of (1 1 0)/(2 1 1) interfaces retain more H than coarsed grained W samples. To investigate the possible influence of GBs on H retention, a complete energetic analysis of a non-coherent W(1 1 0)/W(1 1 2) interface has been performed employing DFT. Our results show that this kind of non-coherent interface largely attracts point defects (both a H atom and a metallic monovacancy separately) and that the presence of these interfaces contributes to a decrease in the migration energy of the H atoms with respect to the bulk value. When both the W monovacancy and H atom are introduced together into the system, the HV complex becomes the most stable configuration and one of the mechanisms explaining the H retention in the radiation damaged GB observed experimentally.
publishDate 2015
dc.date.none.fl_str_mv 2015-09
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/100331
González, C.; Panizo Laiz, M.; Gordillo, N.; Guerrero, Celia Leonor; Tejado, E.; et al.; H trapping and mobility in nanostructured tungsten grain boundaries: A combined experimental and theoretical approach; International Atomic Energy Agency; Nuclear Fusion; 55; 11; 9-2015
0029-5515
CONICET Digital
CONICET
url http://hdl.handle.net/11336/100331
identifier_str_mv González, C.; Panizo Laiz, M.; Gordillo, N.; Guerrero, Celia Leonor; Tejado, E.; et al.; H trapping and mobility in nanostructured tungsten grain boundaries: A combined experimental and theoretical approach; International Atomic Energy Agency; Nuclear Fusion; 55; 11; 9-2015
0029-5515
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1088/0029-5515/55/11/113009
info:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/0029-5515/55/11/113009
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv International Atomic Energy Agency
publisher.none.fl_str_mv International Atomic Energy Agency
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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