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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.