摘要
在全电子水平上,基于广义梯度近似密度泛函和全势线性缀加平面波方法,计算出了LaNi5储氢合金固溶相α-LaNi5H0.5与中间相β-LaNi5H3的晶体结构、态密度和电荷密度等特征.在α相区域中,通过对5种不同间隙位置的能量计算得到12n位最稳定;点阵常数α随着H原子增多而增大,而c基本为一常数.在α→β相区域中,α值随着H原子的增多进一步增大,而c值增大相对较小.计算值与实验结果一致.
Based on the generalized gradient approximation （GGA） of density function and the full-potential linearized augmented plane wave （FLAPW） method, the equilibrium structure and density of states were calculated for the primary solid solution phase α-LaN5H0.5 and the intermediate phase β-LaNi5H3. In the α-phase region, 12n site is the most stable position in five nonequivalent interstices; with increasing H atoms the cell parameter a axis increases, while the c axis is constant. In the α → β region, with increasing H atoms a large increase in the α axis and a relatively small increase in the c axis are concluded. The charge density and density of states are also calculated for the intermediate phase.
出处
《金属学报》
SCIE
EI
CAS
CSCD
北大核心
2005年第9期910-916,共7页
Acta Metallurgica Sinica
基金
国家自然科学基金与中国工程物理研究院基金联合资助项目10276027
关键词
La-Ni-H
全势能线性缀加平面波(FLAPW)
固溶体
中间相
La-Ni-H compound, full-potential linearized augmented plane wave （FLAPW）,primary solid solution phase, intermediate phase
