Artículo
Hydrogen absorption in Pd thin-films
Ramos, Susana Beatriz
; Crespo, Enrique Alberto
; Braschi, Fabián Ulises; Bringa, Eduardo Marcial
; Alí, María Laura
; Ruda, Margarita María
Fecha de publicación:
05/2014
Editorial:
Pergamon-Elsevier Science Ltd
Revista:
International Journal of Hydrogen Energy
ISSN:
0360-3199
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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.
Palabras clave:
HYDROGEN IN METALS
,
MOLECULAR DYNAMICS
,
MONTE CARLO
,
PD
,
THIN-FILMS
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(CCT - PATAGONIA CONFLUENCIA)
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - PATAGONIA CONFLUENCIA
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - PATAGONIA CONFLUENCIA
Citación
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
Compartir
Altmétricas