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镧基储氢材料氢化物LaNi_5H_x的第一性原理 被引量：3

First-principle on hydrides LaNi_5H_x for hydrogen storage process
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摘要 从密度泛函理论为基础的第一性原理出发，运用全势能线性缀加平面波方法，对LaNisHx（z=3，4，5）进行了建模研究，经过优化得到稳定的晶体结构．从理论上验证其存在性，并计算给出了它们的电子密度以及状态密度图。结果表明：在几种模型中，H原子最终稳定地排布在基平面（12n位）和中间面（6m位）上，并且趋向晶胞的同一侧；随着H原子的增多，晶胞参数口值（0．5273～0．5310nm）增大相对较小，而c值（0．4075～0．4165nm）有较大的增加，与实验结果一致；并且La与Ni的相互作用进一步减弱。 The density functional GGA method and the full-potential linearized augmented plane wave were used to optimize the cell and internal parameters of hydrides LaNi5 Hx（x=3, 4, 5）. The equilibrium structure, density o（ state and charge density were worked out. The results indicate that hydrogen atoms are distributed in the basal plane （12n site） and the middle plane （6m site） at end and tend to lie in the same side. With the increase of the number o（ hydrogen atom in the alloy, a value of crystal cell parameter （0. 527 3 -0. 5 310 nm）increases comparatively less whereas c value （0. 407 5 -0. 416 5 nm） increases comparatively more, which agrees exactly with the experiment; moreover the interaction between La atom and Ni atom bring down further.
作者 张传瑜 高涛 齐新华 陈东 张云光 朱正和 陈波
机构地区 四川大学原子分子物理研究所 中国工程物理研究院物理与化学研究所
出处 《中国有色金属学报》 EI CAS CSCD 北大核心 2006年第4期618-624,共7页 The Chinese Journal of Nonferrous Metals
基金 国家自然科学中国工程物理研究所联合基金资助项目(10276027)
关键词 LaNi5Hx 镧基储氢材料 第一性原理 全势能线性缀加平面波方法 LaNi5 Hx La-based hydrogen storage material first principle full-potential linearized augmented plane wave （FLAPW）
分类号 TG139.7 [一般工业技术—材料科学与工程]
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参考文献14

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二级参考文献10

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共引文献11

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二级引证文献32

中国有色金属学报
2006年 第4期

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