基于第一性原理计算L1_(2)-Al_(3)Li金属间化合物低指数晶面表面能  

Surface Energy Calculation of Low-index Crystal Faces of L1_(2)-Al_(3)Li Intermetallics Based on First Principle

作　　者：张倩[1] 王营 房洪杰[1] 余琨[1,2,3] 江勇 姚建刚[1] ZHANG Qian;WANG Ying;FANG Hongjie;YU Kun;JIANG Yong;YAO Jiangang(School of Materials Science and Engineering,Yantai Nanshan University,Yantai 265713,Shandong,China;School of Materials Science and Engineering,Ministry of Education,Central South University,Changsha 410083,Hunan,China;Key Laboratory of Nonferrous Metal Materials Science and Engineering,Ministry of Education,Central South University,Changsha 410083,Hunan,China)

机构地区：[1]烟台南山学院材料科学与工程学院,山东烟台265713 [2]中南大学材料科学与工程学院,湖南长沙410083 [3]中南大学教育部有色金属材料重点实验室,湖南长沙410083

出　　处：《济南大学学报（自然科学版）》2021年第5期522-526,共5页Journal of University of Jinan(Science and Technology)

基　　金：国家自然科学基金项目(51971249,51702277);山东省自然科学基金项目(ZR2020KE012);山东省高等学校科技计划项目(J18KA037)。

摘　　要：采用基于第一性原理的平面波贋势法,计算L1_(2)-Al_(3)Li金属间化合物的(100)、(110)、(111)3个低指数晶面的表面能。结果表明,Al 3Li的(100)、(110)晶面分别具有Al-Li表面终端和富Al表面终端2种非化学计量比结构,(111)晶面只有一种化学计量比表面终端结构,而且具有最小的表面能(约0.757 J/m^(2)),定量计算与电子性质定性分析结果完全一致。Surface energy of three low-index crystal faces(100),(110),and(111)for L1_(2)-Al_(3)Li intermetallic was calculated by using plane wave pseudopotential method of first principle.The results show that(100)and(110)crystal faces of Al 3Li have two kinds of nonstoichiometric ratio structures which are Al-Li surface terminal and Al rich surface terminal,respectively.(111)crystal face has only one kind of stoichiometric ratio surface terminal structure,and has the smallest surface energy(about 0.757 J/m^(2)).Quantitative calculated results are completely consistent with qualitative analysis results of electronic properties.

关 键 词：金属间化合物 表面能 第一性原理 

分 类 号：O485[理学—固体物理]