【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。更多还原

【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.更多还原