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First-principles plane-wave pseudopotential method calculations for Cu alloying Mg2 Ni hydride

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

Materials Science Poland

2008

Vol. 26, No. 3

681--691

Energetics and electronic structures have been calculated based on the first-principles plane-wave pseudopotential method for Cu alloying Mg2Ni phases and the corresponding hydrides. These calculations show that the Mg2Ni(II)1-xCux (x = 1/3) phase has the highest structural stability and Cu alloying Mg2Ni hydride benefits the improvement of the dehydrogenating properties of the system, which is also well explained through the density of states (DOS) and the charge distributions of Mg2Ni phases and Mg2Ni hydrides with and without Cu alloying.

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.