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

LIU Yang(刘洋)¹, WANG Jiong(汪炯)^{1, 2}, GAO Qian-nan(高倩男)¹, DU Yong(杜勇)¹

(1. State Key Laboratory of Powder Metallurgy (Central South University), Changsha 410083, China;
2. School of Metallurgy and Environment, Central South University, Changsha 410083, China)

Abstract: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 (c_ij′s) are determined by an efficient strain-stress method. The calculated lattice parameters and c_ij′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.

Key words:Cu-X compounds; structural properties; elastic properties; electronic properties; first-principles