【作者】 菅晓玲；

【导师】 韦文楼；

【作者基本信息】 广西大学 ， 理论物理， 2006， 硕士

【摘要】 本论文以典型的ZrMn₂合金为基础，研究了AB₂型Laves相Zr-Mn基贮氢合金的电子结构与成键特性，具体内容为：采用基于密度泛函的第一原理赝势平面波方法，对具有相同结构的AB₂型Laves相Zr₄Mn₆M₂（M=Al，Co，Fe，Mn，Ni，V）贮氢合金及其氢化物的电子结构进行了计算，并分析了成键特性。从理论上进一步揭示各种添加元素在AB₂型Laves相Zr₄Mn₆M₂合金中的相互作用和对电化学性能的影响。 论文的主要研究结果如下： 对ZrMn₂贮氢合金及其氢化物的电子结构第一原理研究结果表明：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进入吸氢四面体后所引起的晶格膨胀使Zr原子易于向外移动，使得c轴的膨胀大于α轴的膨胀。 对Zr₄Mn₆M₂（M=Al，Co，Fe，Mn，V）及其氢化物的电子结构第一原理计算结果表明：在合金Zr₄Mn₆M₂（M=Al，Co，Fe，Mn，V）中，M-Mn（2）间的相互作用强于M-Zr间的相互作用。M-Zr相互作用强弱随元素变化的顺序为：Co＞Fe＞Mn＞V，使得替代后Zr₄Mn₆M₂的晶胞参数a，c值大小顺序为：Co＜Fe＜Mn＜V。而氢化物Zr₄Mn₆M₂H₁₂中Mn（2）-H间相互更多还原

【Abstract】 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更多还原