Phase stability, elastic and electronic properties of Cu-Zr binary system intermetallic compounds: A first-principles study

First-principle calculations have been performed to investigate the structural, mechanical, thermodynamic and electronic properties of eight binary Cu-Zr intermetallic compounds. The results indicated that with increasing Zr concentration, the mass density decreases monotonously. All Cu-Zr intermetallic compounds considered here are mechanically stable structures, and they are ductile materials. Among the eight binary Cu-Zr intermetallic compounds, CuZr is the most ductile phase. Furthermore, the heats of formation of the Cu-Zr intermetallic compounds are negative. Furthermore, CuZr₂ is a semiconductor with indirect band gap of 0.227 eV, while the other seven Cu-Zr intermetallic compounds considered here are conductors.