(1. 信阳师范学院 物理电子工程学院，信阳 464000；
2. 四川大学 原子与分子物理研究所，成都 610065)
摘 要:
关键字: LaNi4.5Al0.5合金；密度泛函理论；线性缀加平面波方法(FLAPW)；固溶相
phase of LaNi4.5Al0.5 hydrogen storage alloys
（1. School of Physics and Electronic Engineering, Xinyang Normal University,
Xinyang 464000, China;
2. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China）
Abstract:Based on the density functional theory (DFT) and full-potential linearized augmented plane wave (FLAPW) method, the hydrogen occupied sites, electron densities and densities of states were analyzed for the solid solution phase α-LaNi4.5Al0.5H0.5 and α-LaNi4.5Al0.5H1.0. The hydrogen atom in α-LaNi4.5Al0.5H0.5 is found to prefer the 6m position near aluminum atom, the two hydrogen atoms in α-LaNi4.5Al0.5H0.5H1.0 are most likely to take the 6m and 4h* sites by total energy minimization calculation. The lattice expansion is mainly along the c axis. The interaction between aluminum and nickel, hydrogen plays a dominant role in the stability of LaNi4.5Al0.5Hx solid solution phase. The smaller the shift of EF towards higher energy region, the more stable the compounds will be. The calculated results are compared with the existent experimental data and discussed in light of previous works.
Key words: LaNi4.5Al0.5 alloys; density functional theory; full-potential linearized augmented plane wave (FLAPW) method; solid solution phase
