Investigations of Electronic Structures and Bond Characteristics of ZrMn2 Alloy and Its Hydride by First Principle
ZrMn2合金及其氢化物的电子结构与成键特性的第一原理研究

Electronic structures of ZrMn_2 alloy and its hydride were calculated by plane wave pseudo-potential method which is based on density functional.It is found that the chemical bond between Mn (2) and Mn (2) atoms is stronger than that between Mn (2) and Zr atoms in ZrMn_2 alloy.However, the interaction between Mn (2) atoms decreases evidently in strength after hydrogenation.There is a weak interaction between H and Zr atoms along c axis, and the lattice expansion makes Zr atom shift easier outward while hydrogen atom enters the absorbing tetrahedron in ZrMn_2 alloy, as a result, the expansion along c axis is larger than that along a axis of the lattice cell of ZrMn_2H_3 hydride.