Thermodynamic modeling of the Fe–Mo system coupled with experiments and ab initio calculations

• Gibbs energy functions for all stable phases in the Fe–Mo system obtained using Calphad method.
• Ab initio calculation results are employed to improve Gibbs energy functions.
• New experimental data have been incorporated in the optimization.
• Thermochemical properties: energy of formation, cohesive energy.
• Calculated values are compared with experimental results.

In this paper we report the Gibbs energy functions for all stable phases in the Fe–Mo system obtained using Calphad method. Newly measured enthalpy increment data, tie-line data and liquidus data for selected compositions are used as input for the Gibbs energy modeling, along with carefully selected thermochemical and phase diagram data from literature. Further, ab initio generated energy of formation at 0 K for the intermetallic phases and end-members of the sublattice model for the μμ phase and the σσ phase are also used in the optimization of model parameters of the Gibbs energy functions. Calculated phase diagram and the thermochemical properties show good agreement with the experimental data.