MATAR, Samir F.

doi:10.1016/j.solidstatesciences.2009.01.004

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

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Solid State Sciences. 2009, vol. 11, n° 4, p. 894-899

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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.< Leer menos

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First-principle study of hydrogen stability within TiCo<sub>3</sub>

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