First-principles study of structural, electronic and elastic properties of single crystal CuZr

✍ Scribed by Shouxin Cui; Xiaoguang Xiao; Haiquan Hu; Zengtao Lv; Guiqing Zhang; Zizheng Gong

• Publisher: Elsevier Science
• Year: 2011
• Tongue: English
• Weight: 190 KB
• Volume: 406
• Category: Article
• ISSN: 0921-4526
• DOI: 10.1016/j.physb.2011.06.004

✦ Synopsis

Investigations into the structural, electronic and elastic properties of intermetallic CuZr compound had been conducted by the plane-wave pseudopotential method. The calculated lattice constant was consistent well with the experimental value. The absence of band gap and finite value of the density of states (DOS) at the Fermi level reveal the metallic behavior of CuZr crystal, and Zr 4d states give rise to the electrical conductivity. The calculated elastic constants for single crystal CuZr at zero pressure obey the cubic mechanical stability condition, which indicates that the cubic CuZr crystal is mechanical stable at zero pressure. By analyzing the ratio between the bulk and shear moduli, we conclude that CuZr crystal is ductile in nature. The present theoretical investigations might give prediction to polycrystalline CuZr system.