根据密度泛函理论,以扩展平面波函数为基集,采用超软赝势技术,对LaNi5储氢合金及其吸氢后的晶胞模型进行了优化,从理论上给出了其结构参数及性质.计算结果表明该方法能较好地符合LaNis及其氢化物结构的实验值,为该类合金的结构预测提供了一个理论估算途径.此外,根据模型的结构参数分析了LaNi5中不同间隙位的吸氢稳定性,解释了影响间隙位稳定性的因素.
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