Hydrogen self-dynamics in orthorhombic alkaline earth hydrides through incoherent inelastic neutron scattering

D. Colognesi; G. Barrera; A. J. Ramirez-Cuesta; M. Zoppi

doi:10.1016/j.jallcom.2006.03.031

Hydrogen self-dynamics in orthorhombic alkaline earth hydrides through incoherent inelastic neutron scattering

D. Colognesi, G. Barrera, A. J. Ramirez-Cuesta, M. Zoppi

Research output: Contribution to journal › Article › peer-review

25 Scopus citations

Abstract

Inelastic neutron scattering patterns from polycrystalline CaH₂, SrH₂ and BaH₂, measured on TOSCA-II spectrometer at low temperature in the energy transfer range 3 meV < E < 500 meV are reported. From the medium-energy regions, coinciding with optical phonon bands, high-quality generalized self-inelastic structure factors are extracted and compared to new ab initio lattice dynamics simulations, accurately reproducing the hydride lattice structures. The overall agreement is found satisfactory, even though not perfect, especially in the first optical phonon zone of BaH₂. In addition, the simulations provide a compelling support to a recent physical interpretation of the recorded spectral features and allowed to separate the contributions produced by the two non-equivalent hydrogen atoms.

Original language	English
Pages (from-to)	18-24
Number of pages	7
Journal	Journal of Alloys and Compounds
Volume	427
Issue number	1-2
DOIs	https://doi.org/10.1016/j.jallcom.2006.03.031
State	Published - Jan 16 2007
Externally published	Yes

Funding

The skillful technical help of the ISIS User Support Group is gratefully acknowledged. Ab initio results have been obtained through the use of the ABINIT code, a common project of the Université Catholique de Louvain (Belgium) and other contributors. This work has been partially supported by Ente Cassa di Risparmio di Firenze through the Firenze Hydrolab project. AJRC and GDB thank the Center for Molecular Structure and Dynamics (CMSD) for financial assistance for GDB's visit.

Funders	Funder number
Center for Molecular Structure and Dynamics
Ente Cassa di Risparmio di Firenze

Keywords

Lattice dynamics
Metal hydrides
Neutron scattering

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10.1016/j.jallcom.2006.03.031

Cite this

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title = "Hydrogen self-dynamics in orthorhombic alkaline earth hydrides through incoherent inelastic neutron scattering",

abstract = "Inelastic neutron scattering patterns from polycrystalline CaH2, SrH2 and BaH2, measured on TOSCA-II spectrometer at low temperature in the energy transfer range 3 meV < E < 500 meV are reported. From the medium-energy regions, coinciding with optical phonon bands, high-quality generalized self-inelastic structure factors are extracted and compared to new ab initio lattice dynamics simulations, accurately reproducing the hydride lattice structures. The overall agreement is found satisfactory, even though not perfect, especially in the first optical phonon zone of BaH2. In addition, the simulations provide a compelling support to a recent physical interpretation of the recorded spectral features and allowed to separate the contributions produced by the two non-equivalent hydrogen atoms.",

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T1 - Hydrogen self-dynamics in orthorhombic alkaline earth hydrides through incoherent inelastic neutron scattering

AU - Colognesi, D.

AU - Barrera, G.

AU - Ramirez-Cuesta, A. J.

AU - Zoppi, M.

PY - 2007/1/16

Y1 - 2007/1/16

N2 - Inelastic neutron scattering patterns from polycrystalline CaH2, SrH2 and BaH2, measured on TOSCA-II spectrometer at low temperature in the energy transfer range 3 meV < E < 500 meV are reported. From the medium-energy regions, coinciding with optical phonon bands, high-quality generalized self-inelastic structure factors are extracted and compared to new ab initio lattice dynamics simulations, accurately reproducing the hydride lattice structures. The overall agreement is found satisfactory, even though not perfect, especially in the first optical phonon zone of BaH2. In addition, the simulations provide a compelling support to a recent physical interpretation of the recorded spectral features and allowed to separate the contributions produced by the two non-equivalent hydrogen atoms.

AB - Inelastic neutron scattering patterns from polycrystalline CaH2, SrH2 and BaH2, measured on TOSCA-II spectrometer at low temperature in the energy transfer range 3 meV < E < 500 meV are reported. From the medium-energy regions, coinciding with optical phonon bands, high-quality generalized self-inelastic structure factors are extracted and compared to new ab initio lattice dynamics simulations, accurately reproducing the hydride lattice structures. The overall agreement is found satisfactory, even though not perfect, especially in the first optical phonon zone of BaH2. In addition, the simulations provide a compelling support to a recent physical interpretation of the recorded spectral features and allowed to separate the contributions produced by the two non-equivalent hydrogen atoms.

KW - Lattice dynamics

KW - Metal hydrides

KW - Neutron scattering

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Hydrogen self-dynamics in orthorhombic alkaline earth hydrides through incoherent inelastic neutron scattering

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Keywords

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