| 铝和硅元素掺杂对LaNi5电子结构影响的研究 |
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| 引用本文： | 林玉芳,赵栋梁,王新林.铝和硅元素掺杂对LaNi5电子结构影响的研究[J].中国稀土学报,2006,24(5):556-562. |
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| 作者姓名： | 林玉芳 赵栋梁 王新林 |
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| 作者单位： | 钢铁研究总院功能材料所,北京,100081 |
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| 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。
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| 关 键 词： | 电子结构 第一原理 稀土 |
| 文章编号： | 1000-4343（2006）05-0556-07 |
| 收稿时间： | 01 17 2006 12:00AM |
| 修稿时间： | 2006-01-172006-04-30 |
Effects of M-Doping (M = Al or Si) on Electronic Structure of LaNi5 |
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| Lin Yufang,Zhao Dongliang,Wang Xinlin.Effects of M-Doping (M = Al or Si) on Electronic Structure of LaNi5[J].Journal of the Chinese Rare Earth Society,2006,24(5):556-562. |
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| Authors: | Lin Yufang Zhao Dongliang Wang Xinlin |
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| Institution: | Central Iron and Steel Research institute, Beijing 100081, China |
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| Abstract: | Employing the first principles discrete variational method(DVM),the electronic structures of LaNi_5 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 metal-hydrogen system.The effect on the electronic structure of Al is very similar to that of Si in the LaNi_5 alloy because of their similar character. |
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| Keywords: | LaNi5 |
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