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

Highlights: • With increasing Zr content, the mass density of Cu–Zr intermetallics decreases monotonously. • All Cu–Zr intermetallic compounds considered here are mechanically stable structures. • The heats of formation of the eight Cu–Zr intermetallic compounds are negative. • CuZr2 is a semiconductor with band gap of 0.227 eV, while the other intermetallics are conductors. -- Abstract: 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