Subsurface bonding of hydrogen in niobium: A molecular-dynamics study

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dc.contributor.authorRomero, A.H.
dc.contributor.authorSchuller, I.K.
dc.contributor.authorRamirez, R.
dc.date.accessioned2025-01-21T01:32:22Z
dc.date.available2025-01-21T01:32:22Z
dc.date.issued1998
dc.description.abstractBinding energy of hydrogen in a (100) niobium slab is investigated through molecular-dynamics simulations. We introduce a hydrogen-niobium interaction potential that contains an attractive as well as a repulsive part, which is valid for surface-diffusion calculations. Simulations for high and low temperatures (compared with theta(Debye)) are presented. For the former case, we found that the hydrogen diffuses in the slab with a diffusion coefficient in agreement with experiment, and in most cases it is trapped inside the slab for T less than or equal to 900 K. Close to room temperature, there is an enhancement of the hydrogen binding energy, which causes self-trapping close to the surface. [S0163-1829(98)07043-X].
dc.fechaingreso.objetodigital2025-07-06
dc.fuente.origenWOS
dc.identifier.eissn1550-235X
dc.identifier.issn1098-0121
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/97248
dc.identifier.urihttps://doi.org/10.1103/PhysRevB.58.15904
dc.identifier.wosidWOS:000077542100095
dc.issue.numeroNo. 23
dc.language.isoen
dc.pagina.final15908
dc.pagina.inicio15904
dc.revistaPhysical Review B
dc.rightsacceso restringido
dc.subject.ods07 Affordable and Clean Energy
dc.subject.odspa07 Energía asequible y no contaminante
dc.titleSubsurface bonding of hydrogen in niobium: A molecular-dynamics study
dc.typeartículo
dc.volumenVol. 58
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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