(中国工程物理研究院， 绵阳 621900)
摘 要: 采用CASTEP软件，应用总能赝势方法对LaNi5与氢相互作用体系进行了模拟计算。计算中设置赝势为超软赝势， 对交换关联能项采用广义梯度近似（GGA），对电子采用自旋极化处理。 每个体系均采用完全的结构优化来计算平衡时的体系总能量。 计算结果表明， 氢原子在钯晶格中最有利位置是八面体间隙位， 空位反而不利于氢原子占据。 LaNi5H中氢原子在LaNi5晶格中最有利的位置是由2La2Ni组成的四面体间隙位。
关键字: LaNi5; 氢; 模拟
（China Academy of Engineering and Physics,
Mianyang 621900, China）
Abstract:First-principles calculations on LaNi5-H systems were made employing CASTEP software package. The ultrasoft pseudopotentials, generalized gradient approximation and electron spin polarized methods were used in calculations. A full geometry optimization was made to investigate the total energy of systems. From the calculated data it is found that the H atoms in vacancies are not stable although the volumes are bigger. H atoms are most prefer to diffuse in O-T-O pathway. The tetrahedral interstice consisting of 2La2Ni is the most stable site in perfect LaNi5-H system. These two kinds of interfaces are all the most stable sites of H atoms. The H atoms will diffuse along the interface when trapped in it.
Key words: LaNi5； hydrogen； simulation
