铝和硅元素掺杂对LaNi_5电子结构影响的研究  

Effects of M-Doping(M=Al or Si) on Electronic Structure of LaNi_5

作　　者：林玉芳[1] 赵栋梁[1] 王新林[1] 

机构地区：[1]钢铁研究总院功能材料所,北京100081

出　　处：《中国稀土学报》2006年第5期556-562,共7页Journal of the Chinese Society of Rare Earths

基　　金：国家自然科学基金(50131040和50071050)资助项目

摘　　要：采用第一原理离散变分法(DVM)研究了常用元素Al和Si掺杂对稀土系贮氢合金LaNi5电子结构的影响,在计算结果的基础上进一步探讨了微观结构对合金宏观性能的影响。分析结果表明:进入八面体间隙的H原子主要与LaNi5合金中非氢化物形成元素M和Ni发生较强的相互作用,而H原子与合金中的氢化物形成元素La的相互作用很弱。同时Al和Si两种掺杂元素对LaNi5合金性能的影响基本相似。Employing the first principles discrete variational method （DVM）, the electronic structures of LaNi5 hydrogen storage alloys with Ni replaced by common element M （M = Al or Si） were investigated. The results show that the s electrons of H mainly interact with the s electrons of non-hydride-forming element Ni and M, though there is a larger affinity of La for hydrogen than that of Ni and M in pure metalhydrogen system. The effect on the electronic structure of A1 is very similar to that of Si in the LaNi5 alloy because of their similar character.

关 键 词：LANI5 电子结构 第一原理 稀土 

分 类 号：TG139[一般工业技术—材料科学与工程]