采用基于密度泛函理论(DFT)的平面波赝势(PW-PP)方法，计算了Zr4Mn8-xCox（x=0、2、3）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的相一致。计算结果表明：Zr 4d轨道在费米能级处的态密度、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Zr4Mn8-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。
The electronic structures and formation enthalpy of alloys Zr4Mn8-xCox（x=0, 2, 3）and hydrides are investigated using Plane-wave pseudo-potential method based on density function theory. Calculated and experimental trends of cell parameters and formation enthalpy are consistent with increasing Co content. The density of states of Zr 4d band at Fermi level and interactions of H—Zr(2) and H—Mn(6h) play a dominant role in stability of hydrides. We find that the changes of cell volume and interactions among 6h sites atoms with increasing Co content are important factors to affect platform pressure of alloys.
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