| LaNi4Al贮氢合金的晶体结构 |
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| 引用本文： | 彭述明,赵鹏骥.LaNi4Al贮氢合金的晶体结构[J].原子能科学技术,1998,32(5):456-460. |
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| 作者姓名： | 彭述明 赵鹏骥 |
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| 作者单位： | 中国工程物理研究院核物理与化学研究所 |
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| 摘 要： | 通过Ｘ射线衍射分析，利用ＰｏｗｄｅｒＩｎｄｅｘｉｎｇ程序计算了ＬａＮｉ４Ａｌ的晶胞参数和晶胞体积。开发应用计算机软件Ｃａｓｔｅｐ计算了ＬａＮｉ４Ａｌ合金的单胞、双胞及八胞体系的单点能（Ｅｓｐ），确定了Ａｌ对ＬａＮｉ５晶胞中不同位置的Ｎｉ的取代是随机的，其晶体结构与ＬａＮｉ５相同，都属Ｐ６／ｍｍｍ空间群。研究结果为探讨Ｌａ－Ｎｉ－Ａｌ系材料的贮氦机制、贮氢机制提供了依据。
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| 关 键 词： | LaNi_4Al合金 晶体结构 单点能 计算机模拟 |
CRYSTAL STRUCTURE OF LaNi 4Al ALLOY FOR STORING HYDROGEN |
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| Peng Shuming,Zhao Pengji,Huang Zening,Yao Shujiu,Yang Maonian,Luo Shunzhong.CRYSTAL STRUCTURE OF LaNi 4Al ALLOY FOR STORING HYDROGEN[J].Atomic Energy Science and Technology,1998,32(5):456-460. |
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| Authors: | Peng Shuming Zhao Pengji Huang Zening Yao Shujiu Yang Maonian Luo Shunzhong |
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| Abstract: | The parameters and volume of cell are obtained by X ray diffraction analysis and calculated through Powder Indexing program.The E sp of one,two and eight cells are calculated by appling Castep program in computer software Cerius 2.0. The results show that Ni atom in LaNi 5 can be replaced by Al atom at random. The space group of LaNi 4Al is P6/mmm, just the same as LaNi 5. It provides some evidence for studing the mechanisms of storing hydrogen and helium of La Ni Al alloys. |
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| Keywords: | LaNi 4Al alloy Crystal structure Single point energy Computer simulation |
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