engleski

Theoretical investigations of CaCu5-type intermetallic hydrides

Results of recent theoretical (density functional theory based) investigations of interaction of some CaCu5-type intermetallic compounds with hydrogen (resulting in RM5Hx stoichiometry where R=rare earth or Ca and M=3d element) will be presented. Cohesive, structural and magnetic properties of the investigated compounds will be presented and discussed. Hydride phases were modelled under assumption of isostructurality with known crystal structures of hydrides obtained earlier from experiment (neutron diffraction). Site preference of hydrogen atoms was determined and enthalpies of formation for transitions between different phases were calculated. Reasonable agreement was found between present theoretical results and previous experimental data.

DFT calculations ; Intermetallics ; Hydrogen Storage ; Electronic Properties

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