First-principles calculations and thermodynamic modeling of the V–Zr system

A thermodynamic model of the V–Zr binary system is established by CALPHAD approach combined with first-principles calculations. The predicted Gibbs free energies of the compound V 2Zr and other end-members in the sublattice model for the V 2Zr phase by the first-principles calculations are used to describe the lattice stabilities of this phase. A set of model parameters for the V–Zr system is obtained via thermodynamic optimization by using the PARROT module in Thermo-Calc software. The calculated phase diagram agrees well with the reported experimental data.

► Thermodynamic model of the V–Zr system is established using the CALPHAD approach combined with first-principles calculations.
► A set of thermodynamic data is obtained by thermodynamic optimization.
► The Gibbs free energies of bcc-V, hcp-Zr and the end-members of the V 2Zr phase are predicted by first-principles.
► The calculated phase diagram is in good agreement with the experimental data.