不同压力下储氢合金LaNi 4Ge的电子结构及弹性性质第一性原理研究  

First-principles study on electronic structure and elastic properties ofhydrogen storage alloy LaNi 4Ge under different pressures

作　　者：孙丽丽[1,2] 王心蕊 李永存 孙振旭 张旭昀 王勇[1,2] SUN Lili;WANG Xinrui;LI Yongcun;SUN Zhenxu;ZHANG Xuyun;WANG Yong(School of Mechanical Science and Engineering,Northeast Petroleum University,Daqing 163318,China;Heilongjiang Key Laboratory of Petroleum and Petrochemical Multiphase Treatment and Pollution Prevention,Daqing 163318,China;Engineering and Technology Research Institute,CNPC Greatwall Drilling Company,Panjin 124010,China)

机构地区：[1]东北石油大学机械科学与工程学院,黑龙江大庆163318 [2]黑龙江省石油石化多相介质处理及污染防治重点实验室,黑龙江大庆163318 [3]中国石油集团长城钻探工程有限公司工程技术研究院,辽宁盘津124010

出　　处：《功能材料》2023年第10期10104-10110,共7页Journal of Functional Materials

基　　金：国家自然科学基金项目(51974091)。

摘　　要：应用GGA-PBE广义梯度近似中的第一性原理平面波赝势方法研究储氢合金LaNi_(4)Ge在不同压力下的晶格参数、电子性质和力学性质。结果表明,储氢合金LaNi_(4)Ge的晶格参数随压力增大而降低,且其a轴比c轴更易被压缩。总态密度无突变,费米能级随压力的增加而减小,其硬度随压力的增大而提高。弹性性质表明材料在压力范围内是延性材料,弹性常数C_(ij)、弹性模量E都随压强的提高而进一步上升,在一定压力范围内都保持了力学的稳定性。The first-principle plane wave pseudopotential method in GGA-PBE generalized gradient approximation is applied to study the lattice parameters,electronic properties and mechanical properties of hydrogen storage alloy LaNi_(4)Ge under different pressures.The results show that the lattice parameters of LaNi_(4)Ge compound decrease with the increase of pressure,and its a-axis is more easily compressed than c-axis.There are no significant trend changes in the total density of states,the Fermi energy level decreases with the increase of pressure,and its hardness increases with the increase of pressure.The elastic properties show that the material is ductile in the pressure range,and the elastic constant C _(ij) and elastic modulus E increase further with the increase of pressure,and maintain the mechanical stability in a certain pressure range.

关 键 词：储氢合金 第一性原理 电子结构 弹性性质 

分 类 号：TG139[一般工业技术—材料科学与工程]