ROQUEFERE, Jean-Gabriel; MATAR, Samir F.; HUOT, Jacques; BOBET, Jean-Louis

doi:10.1016/j.solidstatesciences.2009.07.003

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ROQUEFERE, Jean-Gabriel
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

MATAR, Samir F.
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

HUOT, Jacques
Physics Department, Institut de Recherche sur l'Hydroge?ne

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Solid State Sciences. 2009, vol. 11, n° 11, p. 1971-1978

Elsevier

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The crystal structure of CeMgNi<sub>4</sub> intermetallic compound has been studied by both X-ray and neutron diffraction. Rietveld refinement shows that both 4a and 4c sites are occupied by Ce and Mg. The exchange has been evaluated to be about 15%. The hydrogenation of the sample leads to a decomposition and to the formation of CeH<sub>2.52</sub>. Ab initio calculations using pseudo-potential and all-electron DFT methods are performed to explain such an unexpected behaviour. They predict a larger stability of the hydride system in the orthorhombic structure rather than in the cubic one. Anti-bonding Ce–H interactions within the hydride are proposed to assess the observed easy decomposition. Moreover, the metastability introduced by mechanosynthesis (i.e. exchange between Ce and Mg) was also evaluated.< Réduire

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X-ray/neutron diffraction studies and ab initio electronic structure of CeMgNi<sub>4</sub> and its hydride

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