Study On Electronic Structures Of AB₂-type Laves Phase Zr-Mn Based Hydrogen Storage Alloys

In this paper, the electronic structures and bond characteristics of Zr-Mn based hydrogen storage alloys, one of AB₂-type Laves phase, have been investigated. The specific contents are as follows: The electronic structures of Zr₄Mn₆M₂(M= Al, Co, Fe, Mn, Ni, V) alloys and their hydrides were calculated by first-principle plane-wave pseudopotential method which is based on density functional. Based on the first principle, the analyses of bond characteristics were carried out. The interaction between adding elements and alloying effects on electrochemical characteristics of Zr₄Mn₆M₂ alloy were investigated.The calculations for ZrMn₂ alloy and its hydride demonstrate that the chemical bond between Mn(2) and Mn(2) atoms is stronger than that between Mn(2) and Zr atoms in ZrMn₂ alloy. However, the interaction between Mn(2) atoms is weak evidently in strength after hydrogenation. The interaction between H and Zr atoms along c axis is weak, and the lattice expansion makes Zr atom shift easier outward while hydrogen atom entering absorption tetrahedron in ZrMn₂ alloy, as a result, the expansion along c axis is larger than that along a axis in ZrMn₂H₃ hydride.Electron structures of Zr₄Mn₆M₂(M= Al, Co, Fe, Mn, Ni, V) and their...