The absorption of hydrogen in the ordered face-centered cubic FePd alloy was investigated using a density functional calculation method. Changes in the electronic structure and bonding after introducing an Fe or Pd vacancy were analysed. Hydrogen was located close to a tetrahedral site and the H–metal bond was achieved at the expense of the interfacial Fe–Pd bond.

The Hydrogen Interaction in an FCC FePd Alloy with a Vacancy. S.Ardenghi, E.González, P.Jasen, A.Juan: Physica Scripta, 2009, 79[4], 045702 (5pp)