Advanced materials for hydrogen storage based on iron-palladium intermetallic alloys

Abstract

The article discusses first-principles calculations of hydrogen solubility in various interstitial positions in L10 ordered FePd alloy. It is demonstrated that the predominant localization of hydrogen in solid solution is in octahedral positions in the Fe and Pd planes, where the position in the Fe plane is somewhat more favorable (by 0.13 eV). It is also demonstrated that addition of a hydrogen atom to an FePd crystal results in modification of the magnetic moment of the system by approximately one Bohr magneton.