First principles studies of ZrNi and ZrNiH<sub>3</sub>
Language
en
Article de revue
This item was published in
Solid State Sciences. 2009, vol. 473, n° 1-3, p. 61-65
Elsevier
English Abstract
Changes in electronic structure due to hydrogen uptake within ZrNi alloy system leading to the experimental hydride composition ZrNiH<sub>3</sub>, are examined ab initio using both pseudo-potential and all electron ...Read more >
Changes in electronic structure due to hydrogen uptake within ZrNi alloy system leading to the experimental hydride composition ZrNiH<sub>3</sub>, are examined ab initio using both pseudo-potential and all electron calculations. In order to establish trends in stability hypothetic ZrNiH and ZrNiH<sub>2</sub> 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.Read less <
Origin
Hal imported