Hydrogen absorption in Pd thin-films

Autores
Ramos, Susana Beatriz; Crespo, Enrique Alberto; Braschi, Fabián Ulises; Bringa, Eduardo Marcial; Alí, María Laura; Ruda, Margarita María
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Hydrogen absorption isotherms for Pd thin films were modeled at atomistic scale by Monte Carlo (MC) simulation in the TPmN ensamble and by Molecular Dynamics (MD) simulations at 300 K. The interaction among atoms was modeled by embedded atom method (EAM) potentials. Simulated samples consisted of monocrystalline nanofilms with different thickness (2e8 nm) and two crystallographic surface orientations, (001) and (111). The isotherms were compared to bulk Pd and a few available experimental results. Instead of the plateau corresponding to the a-b PdH equilibrium in the bulk, the isotherms at nanofilms show a two-plateaux behavior: a small one corresponding to a surfaceesubsurface hydride formation, and a larger one for the subsequent bulk hydride formation. This is strongly correlated with the atomic stress distribution induced within the thin film. The equilibrium pressures at the isotherms depend on the thin-film thickness, with pressure being larger for thicker films. The isotherms of the (001) films display lower equilibrium pressures than those for (111) films.
Fil: Ramos, Susana Beatriz. Universidad Nacional del Comahue; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Crespo, Enrique Alberto. Universidad Nacional del Comahue; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Braschi, Fabián Ulises. Universidad Nacional del Comahue; Argentina
Fil: Bringa, Eduardo Marcial. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Cuyo; Argentina
Fil: Alí, María Laura. Universidad Nacional del Comahue; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Ruda, Margarita María. Universidad Nacional del Comahue; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina
Materia
HYDROGEN IN METALS
MOLECULAR DYNAMICS
MONTE CARLO
PD
THIN-FILMS
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:11336/114233
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Hydrogen absorption in Pd thin-filmsRamos, Susana BeatrizCrespo, Enrique AlbertoBraschi, Fabián UlisesBringa, Eduardo MarcialAlí, María LauraRuda, Margarita MaríaHYDROGEN IN METALSMOLECULAR DYNAMICSMONTE CARLOPDTHIN-FILMShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Hydrogen absorption isotherms for Pd thin films were modeled at atomistic scale by Monte Carlo (MC) simulation in the TPmN ensamble and by Molecular Dynamics (MD) simulations at 300 K. The interaction among atoms was modeled by embedded atom method (EAM) potentials. Simulated samples consisted of monocrystalline nanofilms with different thickness (2e8 nm) and two crystallographic surface orientations, (001) and (111). The isotherms were compared to bulk Pd and a few available experimental results. Instead of the plateau corresponding to the a-b PdH equilibrium in the bulk, the isotherms at nanofilms show a two-plateaux behavior: a small one corresponding to a surfaceesubsurface hydride formation, and a larger one for the subsequent bulk hydride formation. This is strongly correlated with the atomic stress distribution induced within the thin film. The equilibrium pressures at the isotherms depend on the thin-film thickness, with pressure being larger for thicker films. The isotherms of the (001) films display lower equilibrium pressures than those for (111) films.Fil: Ramos, Susana Beatriz. Universidad Nacional del Comahue; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Crespo, Enrique Alberto. Universidad Nacional del Comahue; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Braschi, Fabián Ulises. Universidad Nacional del Comahue; ArgentinaFil: Bringa, Eduardo Marcial. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Cuyo; ArgentinaFil: Alí, María Laura. Universidad Nacional del Comahue; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Ruda, Margarita María. Universidad Nacional del Comahue; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; ArgentinaPergamon-Elsevier Science Ltd2014-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/114233Ramos, Susana Beatriz; Crespo, Enrique Alberto; Braschi, Fabián Ulises; Bringa, Eduardo Marcial; Alí, María Laura; et al.; Hydrogen absorption in Pd thin-films; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 39; 16; 5-2014; 8590-85950360-3199CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0360319914000627info:eu-repo/semantics/altIdentifier/doi/10.1016/j.ijhydene.2014.01.013info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:07:12Zoai:ri.conicet.gov.ar:11336/114233instacron: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:34982025-09-03 10:07:12.996CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Hydrogen absorption in Pd thin-films
title Hydrogen absorption in Pd thin-films
spellingShingle Hydrogen absorption in Pd thin-films
Ramos, Susana Beatriz
HYDROGEN IN METALS
MOLECULAR DYNAMICS
MONTE CARLO
PD
THIN-FILMS
title_short Hydrogen absorption in Pd thin-films
title_full Hydrogen absorption in Pd thin-films
title_fullStr Hydrogen absorption in Pd thin-films
title_full_unstemmed Hydrogen absorption in Pd thin-films
title_sort Hydrogen absorption in Pd thin-films
dc.creator.none.fl_str_mv Ramos, Susana Beatriz
Crespo, Enrique Alberto
Braschi, Fabián Ulises
Bringa, Eduardo Marcial
Alí, María Laura
Ruda, Margarita María
author Ramos, Susana Beatriz
author_facet Ramos, Susana Beatriz
Crespo, Enrique Alberto
Braschi, Fabián Ulises
Bringa, Eduardo Marcial
Alí, María Laura
Ruda, Margarita María
author_role author
author2 Crespo, Enrique Alberto
Braschi, Fabián Ulises
Bringa, Eduardo Marcial
Alí, María Laura
Ruda, Margarita María
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv HYDROGEN IN METALS
MOLECULAR DYNAMICS
MONTE CARLO
PD
THIN-FILMS
topic HYDROGEN IN METALS
MOLECULAR DYNAMICS
MONTE CARLO
PD
THIN-FILMS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Hydrogen absorption isotherms for Pd thin films were modeled at atomistic scale by Monte Carlo (MC) simulation in the TPmN ensamble and by Molecular Dynamics (MD) simulations at 300 K. The interaction among atoms was modeled by embedded atom method (EAM) potentials. Simulated samples consisted of monocrystalline nanofilms with different thickness (2e8 nm) and two crystallographic surface orientations, (001) and (111). The isotherms were compared to bulk Pd and a few available experimental results. Instead of the plateau corresponding to the a-b PdH equilibrium in the bulk, the isotherms at nanofilms show a two-plateaux behavior: a small one corresponding to a surfaceesubsurface hydride formation, and a larger one for the subsequent bulk hydride formation. This is strongly correlated with the atomic stress distribution induced within the thin film. The equilibrium pressures at the isotherms depend on the thin-film thickness, with pressure being larger for thicker films. The isotherms of the (001) films display lower equilibrium pressures than those for (111) films.
Fil: Ramos, Susana Beatriz. Universidad Nacional del Comahue; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Crespo, Enrique Alberto. Universidad Nacional del Comahue; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Braschi, Fabián Ulises. Universidad Nacional del Comahue; Argentina
Fil: Bringa, Eduardo Marcial. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Cuyo; Argentina
Fil: Alí, María Laura. Universidad Nacional del Comahue; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Ruda, Margarita María. Universidad Nacional del Comahue; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina
description Hydrogen absorption isotherms for Pd thin films were modeled at atomistic scale by Monte Carlo (MC) simulation in the TPmN ensamble and by Molecular Dynamics (MD) simulations at 300 K. The interaction among atoms was modeled by embedded atom method (EAM) potentials. Simulated samples consisted of monocrystalline nanofilms with different thickness (2e8 nm) and two crystallographic surface orientations, (001) and (111). The isotherms were compared to bulk Pd and a few available experimental results. Instead of the plateau corresponding to the a-b PdH equilibrium in the bulk, the isotherms at nanofilms show a two-plateaux behavior: a small one corresponding to a surfaceesubsurface hydride formation, and a larger one for the subsequent bulk hydride formation. This is strongly correlated with the atomic stress distribution induced within the thin film. The equilibrium pressures at the isotherms depend on the thin-film thickness, with pressure being larger for thicker films. The isotherms of the (001) films display lower equilibrium pressures than those for (111) films.
publishDate 2014
dc.date.none.fl_str_mv 2014-05
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/11336/114233
Ramos, Susana Beatriz; Crespo, Enrique Alberto; Braschi, Fabián Ulises; Bringa, Eduardo Marcial; Alí, María Laura; et al.; Hydrogen absorption in Pd thin-films; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 39; 16; 5-2014; 8590-8595
0360-3199
CONICET Digital
CONICET
url http://hdl.handle.net/11336/114233
identifier_str_mv Ramos, Susana Beatriz; Crespo, Enrique Alberto; Braschi, Fabián Ulises; Bringa, Eduardo Marcial; Alí, María Laura; et al.; Hydrogen absorption in Pd thin-films; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 39; 16; 5-2014; 8590-8595
0360-3199
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0360319914000627
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.ijhydene.2014.01.013
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
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
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 13.13397

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