Modelling the thermodynamic data for hcp Zn and Cu–Zn alloys– an ab initio and calphad approach

Abstract The phase diagrams of systems between zinc and elements such as Cu, Ag and Au show two distinct hcp phases on the Zn side of the system. Because of this, it is difficult to model the thermodynamic properties of these phases within a single dataset. As a result it is common to assess the data for these systems with two hexagonal phases, a phase HCP_A3 with a near ideal c/a ratio and the terminal solid solution of Zn with an anomalously high value for this ratio designated as HCP_ZN. We have examined the effect of additions of Cu on the enthalpy of mixing and lattice parameters of HCP_ZN in order to verify, using ab initio calculations, the origin of the above mentioned thermodynamic model for the alloy. The analysis of the calculations allows us to suggest a possible alternative to the state-of-the-art two hcp phases approach akin to the magnetic model used with success within the CALPHAD modelling.