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Hydrogen dynamics in heavy alkali metal hydrides obtained through inelastic neutron scattering (Articolo in rivista)

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Hydrogen dynamics in heavy alkali metal hydrides obtained through inelastic neutron scattering (Articolo in rivista) (literal)

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Alternative label

Auffermann G. (1); Barrera G. D. (2); Colognesi D. (3); Corradi G. (3); Ramirez-Cuesta A. J. (4); Zoppi M. (3) (2004)
Hydrogen dynamics in heavy alkali metal hydrides obtained through inelastic neutron scattering
in Journal of physics. Condensed matter (Print); IOP Publishing Ltd., Bristol BS1 6BE (Regno Unito)
(literal)

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Auffermann G. (1); Barrera G. D. (2); Colognesi D. (3); Corradi G. (3); Ramirez-Cuesta A. J. (4); Zoppi M. (3) (literal)

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1. Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Straße 40, 01187 Dresden, Germany 2. Departamento de Quìmica, Universidad Nacional de la Patagonia SJB, Ciudad Universitaria, 9005 Comodoro Rivadavia, Argentina 3. Consiglio Nazionale delle Ricerche, Istituto di Fisica Applicata 'Nello Carrara', via Madonna del Piano, 50019 Sesto Fiorentino (FI), Italy 4. ISIS facility, Rutherford Appleton Laboratory, Chilton, Didcot, OX11 0QX, UK (literal)

Titolo

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

Abstract

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 agreementwith the experimental data. In conclusion, incoherent inelastic neutron spectroscopy proves to be a stringent validation tool for lattice dynamics simulations of H-containing materials. (literal)

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