Insight into structural, mechanical, electronic and thermodynamic properties of intermetallic phases in Zr–Sn system from first-principles calculations

Abstract The structural, phase stabilities, mechanical, electronic and thermodynamic properties of intermetallic phases in Zr–Sn system are investigated by using first-principles method. The equilibrium lattice constants, enthalpy of formation (Δ H form ) and elastic constants are obtained and compared with available experimental and theoretical data. The configuration of Zr 4 Sn is measured with reasonable precision. The Δ H form of five hypothetical structures are obtained in order to find possible metastable phase for Zr–Sn system. The mechanical properties, including bulk modulus, shear modulus, Young's modulus and Poisson's ratio, are calculated by Voigt–Reuss–Hill approximation and the Zr 5 Sn 4 and Zr 5 Sn 3 show excellent mechanical properties. The electronic density of states for Zr 5 Sn 4 , Zr 5 Sn 3 and cP8-Zr 3 Sn are calculated to further investigate the stability of intermetallic compounds. Through the quasi-harmonic Debye model, the Debye temperature, heat capacity and thermal expansion coefficient under temperature of 0–300 K and pressure of 0–50 GPa for Zr 5 Sn 3 and Zr 5 Sn 4 are deeply investigated.