First principles studies of ZrNi and ZrNiH₃

Samir F. Matar (1)

1 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux

Changes in electronic structure due to hydrogen uptake within ZrNi alloy system leading to the experimental hydride composition ZrNiH₃, are examined ab initio using both pseudo-potential and all electron calculations. In order to establish trends in stability hypothetic ZrNiH and ZrNiH₂ are also examined and proposed to act as transition phases in a stepwise hydrogen desorption process. Analyses of the site projected density of states and of the chemical bonding point to meaningful changes of the electronic structure whereby hydrogen brings new states within the valence band and is found to preferably bind with Ni rather than with Zr.

Mots clés: Inorganic compounds; DFT; Electronic structure; Calculations

Domaines: Matériaux

Samir F. Matar. First principles studies of ZrNi and ZrNiH₃. Solid State Sciences, 2009, 473 (1-3), pp.61-65. ⟨10.1016/j.cplett.2009.03.022⟩. ⟨hal-00377731⟩