Hydrogen dynamics in heavy alkali metal hydrides obtained through inelastic neutron scattering

Autores
Auffermann, G.; Barrera, Gustavo Daniel; Colognesi, D.; Corradi, G.; Ramirez Cuesta, A. J.; Zoppi, M.
Año de publicación
2004
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Inelastic neutron scattering spectra from polycrystalline NaH, KH, RbH and CsH, measured at low temperature in the energy transfer range 3 meV < E < 500 meV, are reported. From the medium-energy regions, coinciding with the optical phonon bands, accurate hydrogen-projected densities of phonon states are extracted and compared to ab initio lattice dynamics results. The overall agreement is very good. Further lattice dynamics calculations, based on a pairwise Born–Mayer semi-empirical potential scheme, were also performed, providing only limited and qualitative agreement with the experimental data. In conclusion, incoherent inelastic neutron spectroscopy proves to be a stringent validation tool for lattice dynamics simulations of H-containing materials.
Fil: Auffermann, G.. Max Planck Institut fur Chemische Physik fester Stoffe; Alemania
Fil: Barrera, Gustavo Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de la Patagonia "San Juan Bosco". Facultad de Ciencias Naturales - Sede Comodoro. Departamento de Química; Argentina
Fil: Colognesi, D.. Istituto di Fisica Applicata ‘Nello Carrara’. Consiglio Nazionale delle Ricerche; Italia
Fil: Corradi, G.. Istituto di Fisica Applicata ‘Nello Carrara’. Consiglio Nazionale delle Ricerche; Italia
Fil: Ramirez Cuesta, A. J.. Rutherford Appleton Laboratory; Reino Unido
Fil: Zoppi, M.. Istituto di Fisica Applicata ‘Nello Carrara’. Consiglio Nazionale delle Ricerche; Italia
Materia
inhydrides
Hydrogen
dynamics
inelastic neutron scattering
heavy alkali metal
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:11336/104964
Acceder
id CONICETDig_a79df805db6cc3bf57f6cdcd792c45ca
oai_identifier_str oai:ri.conicet.gov.ar:11336/104964
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Hydrogen dynamics in heavy alkali metal hydrides obtained through inelastic neutron scatteringAuffermann, G.Barrera, Gustavo DanielColognesi, D.Corradi, G.Ramirez Cuesta, A. J.Zoppi, M.inhydridesHydrogendynamicsinelastic neutron scatteringheavy alkali metalhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Inelastic neutron scattering spectra from polycrystalline NaH, KH, RbH and CsH, measured at low temperature in the energy transfer range 3 meV < E < 500 meV, are reported. From the medium-energy regions, coinciding with the optical phonon bands, accurate hydrogen-projected densities of phonon states are extracted and compared to ab initio lattice dynamics results. The overall agreement is very good. Further lattice dynamics calculations, based on a pairwise Born–Mayer semi-empirical potential scheme, were also performed, providing only limited and qualitative agreement with the experimental data. In conclusion, incoherent inelastic neutron spectroscopy proves to be a stringent validation tool for lattice dynamics simulations of H-containing materials.Fil: Auffermann, G.. Max Planck Institut fur Chemische Physik fester Stoffe; AlemaniaFil: Barrera, Gustavo Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de la Patagonia "San Juan Bosco". Facultad de Ciencias Naturales - Sede Comodoro. Departamento de Química; ArgentinaFil: Colognesi, D.. Istituto di Fisica Applicata ‘Nello Carrara’. Consiglio Nazionale delle Ricerche; ItaliaFil: Corradi, G.. Istituto di Fisica Applicata ‘Nello Carrara’. Consiglio Nazionale delle Ricerche; ItaliaFil: Ramirez Cuesta, A. J.. Rutherford Appleton Laboratory; Reino UnidoFil: Zoppi, M.. Istituto di Fisica Applicata ‘Nello Carrara’. Consiglio Nazionale delle Ricerche; ItaliaIOP Publishing2004-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/104964Auffermann, G.; Barrera, Gustavo Daniel; Colognesi, D.; Corradi, G.; Ramirez Cuesta, A. J.; et al.; Hydrogen dynamics in heavy alkali metal hydrides obtained through inelastic neutron scattering; IOP Publishing; Journal of Physics: Condensed Matter; 16; 32; 8-2004; 5731-57430953-8984CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1088/0953-8984/16/32/010info:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/0953-8984/16/32/010info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:20:31Zoai:ri.conicet.gov.ar:11336/104964instacron: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:34982025-09-10 13:20:31.702CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Hydrogen dynamics in heavy alkali metal hydrides obtained through inelastic neutron scattering
title Hydrogen dynamics in heavy alkali metal hydrides obtained through inelastic neutron scattering
spellingShingle Hydrogen dynamics in heavy alkali metal hydrides obtained through inelastic neutron scattering
Auffermann, G.
inhydrides
Hydrogen
dynamics
inelastic neutron scattering
heavy alkali metal
title_short Hydrogen dynamics in heavy alkali metal hydrides obtained through inelastic neutron scattering
title_full Hydrogen dynamics in heavy alkali metal hydrides obtained through inelastic neutron scattering
title_fullStr Hydrogen dynamics in heavy alkali metal hydrides obtained through inelastic neutron scattering
title_full_unstemmed Hydrogen dynamics in heavy alkali metal hydrides obtained through inelastic neutron scattering
title_sort Hydrogen dynamics in heavy alkali metal hydrides obtained through inelastic neutron scattering
dc.creator.none.fl_str_mv Auffermann, G.
Barrera, Gustavo Daniel
Colognesi, D.
Corradi, G.
Ramirez Cuesta, A. J.
Zoppi, M.
author Auffermann, G.
author_facet Auffermann, G.
Barrera, Gustavo Daniel
Colognesi, D.
Corradi, G.
Ramirez Cuesta, A. J.
Zoppi, M.
author_role author
author2 Barrera, Gustavo Daniel
Colognesi, D.
Corradi, G.
Ramirez Cuesta, A. J.
Zoppi, M.
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv inhydrides
Hydrogen
dynamics
inelastic neutron scattering
heavy alkali metal
topic inhydrides
Hydrogen
dynamics
inelastic neutron scattering
heavy alkali metal
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Inelastic neutron scattering spectra from polycrystalline NaH, KH, RbH and CsH, measured at low temperature in the energy transfer range 3 meV < E < 500 meV, are reported. From the medium-energy regions, coinciding with the optical phonon bands, accurate hydrogen-projected densities of phonon states are extracted and compared to ab initio lattice dynamics results. The overall agreement is very good. Further lattice dynamics calculations, based on a pairwise Born–Mayer semi-empirical potential scheme, were also performed, providing only limited and qualitative agreement with the experimental data. In conclusion, incoherent inelastic neutron spectroscopy proves to be a stringent validation tool for lattice dynamics simulations of H-containing materials.
Fil: Auffermann, G.. Max Planck Institut fur Chemische Physik fester Stoffe; Alemania
Fil: Barrera, Gustavo Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de la Patagonia "San Juan Bosco". Facultad de Ciencias Naturales - Sede Comodoro. Departamento de Química; Argentina
Fil: Colognesi, D.. Istituto di Fisica Applicata ‘Nello Carrara’. Consiglio Nazionale delle Ricerche; Italia
Fil: Corradi, G.. Istituto di Fisica Applicata ‘Nello Carrara’. Consiglio Nazionale delle Ricerche; Italia
Fil: Ramirez Cuesta, A. J.. Rutherford Appleton Laboratory; Reino Unido
Fil: Zoppi, M.. Istituto di Fisica Applicata ‘Nello Carrara’. Consiglio Nazionale delle Ricerche; Italia
description Inelastic neutron scattering spectra from polycrystalline NaH, KH, RbH and CsH, measured at low temperature in the energy transfer range 3 meV < E < 500 meV, are reported. From the medium-energy regions, coinciding with the optical phonon bands, accurate hydrogen-projected densities of phonon states are extracted and compared to ab initio lattice dynamics results. The overall agreement is very good. Further lattice dynamics calculations, based on a pairwise Born–Mayer semi-empirical potential scheme, were also performed, providing only limited and qualitative agreement with the experimental data. In conclusion, incoherent inelastic neutron spectroscopy proves to be a stringent validation tool for lattice dynamics simulations of H-containing materials.
publishDate 2004
dc.date.none.fl_str_mv 2004-08
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/11336/104964
Auffermann, G.; Barrera, Gustavo Daniel; Colognesi, D.; Corradi, G.; Ramirez Cuesta, A. J.; et al.; Hydrogen dynamics in heavy alkali metal hydrides obtained through inelastic neutron scattering; IOP Publishing; Journal of Physics: Condensed Matter; 16; 32; 8-2004; 5731-5743
0953-8984
CONICET Digital
CONICET
url http://hdl.handle.net/11336/104964
identifier_str_mv Auffermann, G.; Barrera, Gustavo Daniel; Colognesi, D.; Corradi, G.; Ramirez Cuesta, A. J.; et al.; Hydrogen dynamics in heavy alkali metal hydrides obtained through inelastic neutron scattering; IOP Publishing; Journal of Physics: Condensed Matter; 16; 32; 8-2004; 5731-5743
0953-8984
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1088/0953-8984/16/32/010
info:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/0953-8984/16/32/010
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 IOP Publishing
publisher.none.fl_str_mv IOP Publishing
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
_version_ 1842981121709572096
score 12.48226

Publicaciones similares