采用基于密度泛函的赝势平面波方法, 对ZrMn2贮氢合金及其氢化物的电子结构进行计算, 并分析成键特性, 结果表明, 在ZrMn2合金中, Mn(2)原子之间的相互作用强于Mn原子与Zr原子之间的相互作用, Mn(2)-Mn(2)原子间存在明显的共价作用, 但在吸氢(H)后, Mn(2)-Mn(2)相互作用明显减弱. H与Zr之间在c轴方向的键合力较弱, 当H原子进入吸氢四面体后所引起的晶格膨胀导致Zr原子易于向外移动, 使得c轴的膨胀大于a轴的膨胀.
Electron structure of ZrMn2 alloy and its hydride are calculated by plane wave pseudo-potential method which is based on density functional .It is found that chemical bond between Mn(2) and Mn(2) atom is stronger than that between Mn(2) and Zr atom in ZrMn2 alloy. After hydrogenation, the interaction between Mn(2) atoms decreases evidently in strength, which is one of the reasons why the alloy is powdered after absorbing and desorbing hydrogen constantly. There is a weak interaction between H and Zr atom along c axis, and lattice expansion makes Zr atom shift easier outward while hydrogen enters absorbing tetrahedron in ZrMn2 alloy, as result, the expansion along c axis is larger than that along a axis in ZrMn2H3 hydride.
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