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Alloying effects on the energy and electronic structures of vanadium hydrides

Zhou D. W., Zhang J., Peng P., Liu J. S.

Materials Science Poland

2007

Vol. 25, No. 4

947--956

A first-principles plane-wave pseudopotential method based on the density functional theory is used to investigate the energy, electronic structure and stability of VH and VH2 alloyed by a 3d transition metal. It is found that the stability of VH and VH2 decreases after alloying, which originates from a small number of bonding electrons at the Fermi level. In the case of VH2, the ionic interaction is dominant between alloying atoms and H atoms, while the ionic bond interaction between the later 3d alloying atoms and H atoms is important in VH.