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根据非晶态合金的菱面体单元结构模型，结合氢在Zr－Ni非晶态合金中存在于3ZrlNi及4Zr4面体间隙的实验结果，通过计算每个菱面体单元中符合要求的4面体数的方法，计算出各种不同Zr含量时，Zr－Ni非晶态合金在Zr原子高度聚集态及Zr原子均匀分布态的氢含量，并描绘出2种极端状态下的最大储氢量MHmax及MH0随合金成分的变化曲线。结果发现：Zr－Ni非晶态合金的实际储氢量落在2条计算曲线之间，说明计算曲线是合理的，并从理论上解释了储氢合金产生成分偏聚的原因；非晶态Zr75Ni25合金具有最大的储氢量，理论储氢量可达2．0（H／M）。
According to the rhombohedral elemental structure model of amorphous alloy and the experimental results of hydrogen existing in the interspaces of 3ZrlNi and 4Zr4 in Zr-Ni amorphous alloy, the method of calculating the number of tetrahedron in each rhombohedral unit , The hydrogen content of Zr-Ni amorphous alloy in the highly aggregated state of Zr atoms and the uniform distribution of Zr atoms at various Zr contents were calculated and the maximum MHmax and MH0 of the two extreme states were plotted Alloy composition curve. The results show that the actual hydrogen storage capacity of Zr-Ni amorphous alloy falls between two calculation curves, which shows that the calculation curve is reasonable and explains the reasons for the segregation of the components of hydrogen storage alloy theoretically. The amorphous state Zr75Ni25 alloy has the largest hydrogen storage capacity, theoretical hydrogen storage capacity up to 2.0 (H / M).