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中文摘要：
采用基于密度泛函理论（DFT）的平面波赝势（PW-PP）方法,计算了ZrMn2-xCox（x=0,0.5,0.75）合金及氢化物的电子结构和生成焓.晶胞体积、生成焓的计算值随Co含量的变化趋势与实验测定结果一致.计算结果表明：Zr4d轨道在Fermi能级处的态密度、H-Zr（2）与H-Mn（6h）的相互作用强度是决定氢化物稳定性的主要因素;合金ZrMn2-xCox的晶胞体积与6h位置原子间相互作用随着Co含量的增加而变化,是影响合金平台氢压的重要因素.
英文摘要：
The electronic structures and formation enthalpies of ZrMn2-xCox（x=0, 0.5, 0.75） alloys and their hydrides are investigated using plane-wave pseudo-potential method based on density function theory. Calculated change trends of cell parameters and formation enthalpies with increasing Co content are consistent with those measured. The density of state of Zr 4d band at Fermi level and interactions of H-Zr（2） and H-Mn（6 h） play a dominant role in stability of hydrides. It is found that the changes of cell volume and interactions among atoms at 6h sites with increasing Co content are important factors to affect plateau pressure of alloys.
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