ZrMn_2合金及其氢化物的电子结构与成键特性的第一原理研究  

INVESTIGATIONS OF ELECTRONIC STRUCTURES AND BOND CHARACTERISTICS OF ZrMn_2 ALLOY AND ITS HYDRIDE BY FIRST PRINCIPLE

作　　者：菅晓玲[1] 黄存可[1] 郑定山[1] 韦文楼[1] 郭进[1] 

机构地区：[1]广西大学物理科学与工程技术学院,南宁530004

出　　处：《金属学报》2006年第2期123-128,共6页Acta Metallurgica Sinica

基　　金：国家自然科学基金项目50171023和50561002教育部科研重点项目03104广西自然科学基金项目桂科自0249004广西大学科研重点项目2004ZD04资助~~

摘　　要：采用基于密度泛函的赝势平面波方法,对ZrMn_2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ZrMn_2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α轴的膨胀。Electronic structures of ZrMn2 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 ZrMn2 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 ZrMn2 alloy, as a result, the expansion along c axis is larger than that along α axis of the lattice cell of ZrMn2H3 hydride.

关 键 词：ZrMn2储氢合金 氢化物 电子结构 成键特性 

分 类 号：TG239.7[金属学及工艺—铸造]