α-LaNi_5H_(0.5)与β-LaNi_5H_3的全电子计算  

FULL-ELECTRON CALCULATION OF α-LaNi_5H_(0.5) AND β-LaNi_5H_3

作　　者：齐新华[1] 高涛[1] 陈波[2] 

机构地区：[1]四川大学原子与分子物理研究所,成都610065 [2]中国工程物理研究院核物理与化学研究所,绵阳621900

出　　处：《金属学报》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

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.

关 键 词：La-Ni-H 全势能线性缀加平面波(FLAPW) 固溶体 中间相 

分 类 号：TG139[一般工业技术—材料科学与工程] TG111[金属学及工艺—合金]