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金属学报  2008 

Co对ZrMn2合金贮氢性能影响的第一性原理研究

, PP. 351-356

Keywords: ZrMn2合金,贮氢性能,电子结构

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Abstract:

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Zr4d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。

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