DFT方法对LaNi_5及LaNi_5H_(0.5)晶体结构的预测  

The prediction on crystal structure of LaNi_5 and LaNi_5H_(0.5) with DFT

作　　者：刘杨[1] 吴锋[1] 

机构地区：[1]北京理工大学国家高技术绿色材料发展中心,北京100081

出　　处：《功能材料》2005年第3期394-398,共5页Journal of Functional Materials

基　　金：国家科技部基础研究重大项目前期研究专项资助项目(2001CCA05000);国家重点基础研究发展计划资助项目(2002CB211800)

摘　　要：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 LaNi5 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。The structure models of LaNi_5 and LaNi_5H_(0.5) where H was absorbed in different interstice sites have been optimized according to the density functional theory. In the calculation, the basis set was augmented plane wave function with Ultra-soft Pseudopotential technology. The theoretical structure parameters and characteristics of the crystal were given. The calculated values are in good agreement with the results from experiments. This method provides a theory approach for the structure prediction of such alloy. Additionally, the hydrogen absorption stability in different interstice sites was discussed according to the crystal structure parameters and the factors influenced the stability of interstice sites were presented on the basis of the results.

关 键 词：LANI5 LaNi5H 密度泛函理论 晶体结构 

分 类 号：TP139[自动化与计算机技术—控制理论与控制工程] TP391.75[自动化与计算机技术—控制科学与工程]