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- W2133176248 abstract "Abstract The electronic structures of Mg2Ni intermetallic hydride containing a variety of alloying elements are investigated by the DV-Xα cluster method. It is shown that the Ni Mg atomic interaction is most dominant in pure Mg2Ni hydride. Also, the hydrogen atoms make a strong bond with Ni atoms rather than Mg atoms. Thus, both the Ni H and the Ni Mg atomic interactions are found to affect directly the phase stability of the hydride. These interactions change remarkably with alloying, when the alloying element M is substituted for the Ni atom. The significant decrease in the M Mg atomic interaction causes an instability of the hydride even in the case of increasing M H atomic interaction, resulting in the high enthalpy of formation for the hydride observed experimentally. Further, a correlation between the lattice volume and the hydriding property is discussed in terms of the nature of the chemical bond between atoms." @default.
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- W2133176248 date "2010-08-25" @default.
- W2133176248 modified "2023-09-25" @default.
- W2133176248 title "ChemInform Abstract: Alloying Effects on the Electronic Structure of Mg2Ni Intermetallic Hydride." @default.
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- W2133176248 doi "https://doi.org/10.1002/chin.199703006" @default.
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