%0 Journal Article
%T Investigations of Electronic Structures and Bond Characteristics of ZrMn2 Alloy and Its Hydride by First Principle<br>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
%A JIAN Xiaoling
%A HUANG Cunke
%A ZHENG Dingshan
%A WEI Wenlou
%A GUO Jin
%A <br>菅晓玲
%A 黄存可
%A 郑定山
%A 韦文楼
%A 郭进
%J 金属学报
%D 2006
%I 
%X 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.
%K ZrMn2 hydrogen storage alloy
%K hydride
%K electronic structure
%K bond characteristic<br>ZrMn2储氢合金
%K 氢化物
%K 电子结构
%K 成键特性
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=5B3AB970F71A803DEACDC0559115BFCF0A068CD97DD29835&cid=AB188D3B70B071C57EB64E395D864ECE&jid=B061E1135F1CBDEE96CD96C109FEAD65&aid=BCC7A674216EFB9B&yid=37904DC365DD7266&vid=ECE8E54D6034F642&iid=0B39A22176CE99FB&sid=AE09EACBCD1B2A13&eid=1F199509C0B6C4D6&journal_id=0412-1961&journal_name=金属学报&referenced_num=3&reference_num=8