X-ray/neutron diffraction studies and ab initio electronic structure of CeMgNi<sub>4</sub> and its hydride
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | ROQUEFERE, Jean-Gabriel | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MATAR, Samir F. | |
| hal.structure.identifier | Physics Department, Institut de Recherche sur l'Hydroge?ne | |
| dc.contributor.author | HUOT, Jacques | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | BOBET, Jean-Louis | |
| dc.date.issued | 2009 | |
| dc.identifier.issn | 1293-2558 | |
| dc.description.abstractEn | 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. | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.title.en | X-ray/neutron diffraction studies and ab initio electronic structure of CeMgNi<sub>4</sub> and its hydride | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.solidstatesciences.2009.07.003 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Solid State Sciences | |
| bordeaux.page | 1971-1978 | |
| bordeaux.volume | 11 | |
| bordeaux.issue | 11 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00438180 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00438180v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Solid%20State%20Sciences&rft.date=2009&rft.volume=11&rft.issue=11&rft.spage=1971-1978&rft.epage=1971-1978&rft.eissn=1293-2558&rft.issn=1293-2558&rft.au=ROQUEFERE,%20Jean-Gabriel&MATAR,%20Samir%20F.&HUOT,%20Jacques&BOBET,%20Jean-Louis&rft.genre=article |
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