First-principles Study of Electronic Structural and Mechanical Properties of Mg_(x)La(x=1,2,3)Compounds under Pressure  

作　　者：李艳 赵宇宏 YANG Xiaomin TIAN Jinzhong LI Yan;ZHAO Yuhong;YANG Xiaomin;TIAN Jinzhong(College of Materials Science and Engineering,North University of China,Taiyuan 030051,China)

机构地区：[1]College of Materials Science and Engineering,North University of China,Taiyuan 030051,China

出　　处：《Journal of Wuhan University of Technology(Materials Science)》2023年第1期192-198,共7页武汉理工大学学报（材料科学英文版）

基　　金：National Natural Science Foundation of China(Nos.U1610123,51674226,51574207,51574206);Science and Technology Major Project of Shanxi Province(No.MC2016-06);International Science and Technology Cooperation Project of Shanxi Province(No.2015081041);Research Project Supported by Shanxi Scholarship Council of China(No.2016-Key 2);Transformation of Scientific and Technological Achievements Special Guide Project of Shanxi Province(No.201604D131029);China Postdoctoral Scien ce Foundation(No.2017M611202)。

摘　　要：The effects of pressure on structural,elastic and electronic properties of Mg_(x)La(x=1,2,3)compounds are investigated by using CASTEP program based on the density functional theory.The calculated equilibrium lattice parameters at zero pressure agree well with available experimental and theoretical values.The calculated DOS show that the structure of these compounds remains mechanically stable and structural phase transformation is not induced with increasing pressure from 0 to 30 GPa,and their structural stability increases with pressure.The ductility of MgLa can be improved by increasing pressure,which is the same as Mg_(2)La in 0-20 GPa,while brittle behavior turns into ductile behavior in 0-5 GPa for Mg_(3)La.The resistance to volume deformation of Mg_(x)La(x=1,2,3)compounds can be improved as the pressure increases.The shear deformation resistance and elastic stiffness of Mg_(3)La can be enhanced by rising pressure,but MgLa and Mg_(2)La increase first and then decrease when pressure is up to 25 GPa.In addition,the three compounds exhibit the elastic anisotropy with pressure.

关 键 词：Mg-La alloys elastic properties electronic structure FIRST-PRINCIPLES 

分 类 号：TB383[一般工业技术—材料科学与工程]