Structural, elastic and electronic properties of Cu-X compounds from first-principles calculations  

作　　者：刘洋 汪炯 高倩男 杜勇 

机构地区：[1]State Key Laboratory of Powder Metallurgy (Central South University) [2]School of Metallurgy and Environment, Central South University

出　　处：《Journal of Central South University》2015年第5期1585-1594,共10页中南大学学报（英文版）

基　　金：Project(51021063)supported by Creative Research Group of National Natural Science Foundation of China;Project(2011CB610401)supported by National Basic Research Program of China;Project(2014M552150)supported by Postdoctoral Science Foundation of China

摘　　要：The structural, elastic and electronic properties of Cu-X compounds in the Cu-X(X =Al, Be, Mg, Sn, Zn and Zr) systems were predicted systematically by first-principles calculations. The ground state properties such as lattice constant, bulk modulus(B)and it's pressure derivative(B') were predicted by fitting a four-parameter Birch–Murnaghan equation and the elastic constants(cij′s)are determined by an efficient strain-stress method. The calculated lattice parameters and cij′s of these binary compounds agree well with the available experimental data in the literature. In addition, elastic properties of polycrystalline aggregates including bulk modulus(B), shear modulus(G), elastic modulus(E), B/G(bulk/shear) ratio, and anisotropy ratio(AU) are calculated and compared with the experimental and theoretical results available in the literature. Based on electronic density of states(DOS) analysis, it can be revealed that all the compounds in the present work are metallic in nature.The structural, elastic and electronic properties of Cu-X compounds in the Cu-X（X =Al, Be, Mg, Sn, Zn and Zr） systems were predicted systematically by first-principles calculations. The ground state properties such as lattice constant, bulk modulus（B）and it＇s pressure derivative（B＇） were predicted by fitting a four-parameter Birch–Murnaghan equation and the elastic constants（cij′s）are determined by an efficient strain-stress method. The calculated lattice parameters and cij′s of these binary compounds agree well with the available experimental data in the literature. In addition, elastic properties of polycrystalline aggregates including bulk modulus（B）, shear modulus（G）, elastic modulus（E）, B/G（bulk/shear） ratio, and anisotropy ratio（A^U） are calculated and compared with the experimental and theoretical results available in the literature. Based on electronic density of states（DOS） analysis, it can be revealed that all the compounds in the present work are metallic in nature.

关 键 词：Cu-X compounds structural properties elastic properties electronic properties FIRST-PRINCIPLES 

分 类 号：O469[理学—凝聚态物理]