First-principle study of hydrogen stability within TiCo<sub>3</sub>
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MATAR, Samir F. | |
| dc.date.issued | 2009 | |
| dc.identifier.issn | 1293-2558 | |
| dc.description.abstractEn | Structural and electronic changes due to hydrogen uptake within TiCo<sub>3</sub> are examined ab initio within DFT using both pseudo-potential and all electron calculations. For the monohydride two starting hypotheses for H position, at cube center and cube-edge middle, were considered and analyzed: the system stabilizes with a cubic structure which undergoes a tetragonal distortion when H is at edge middle. Detailed analyses of the site projected density of states and of the electron count conclude to meaningful changes of the electronic structure when H is inserted, especially for the weakening of the chemical bonding in the tetragonally distorted lattice. The results could explain the brittleness characterizing the hydrided 1:3 alloy systems. | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.title.en | First-principle study of hydrogen stability within TiCo<sub>3</sub> | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.solidstatesciences.2009.01.004 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Solid State Sciences | |
| bordeaux.page | 894-899 | |
| bordeaux.volume | 11 | |
| bordeaux.issue | 4 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00377758 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00377758v1 | |
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