Thermodynamic assessment of the Sn–Sr system supported by first-principles calculations

A hybrid approach of CALPHAD and first-principles calculations was employed to perform a thermodynamic modeling of the Sn–Sr system. The experimental phase diagram and thermodynamic data available in the literature were critically reviewed. The enthalpies of formation for the 6 stoichiometric compounds (i.e. Sr2Sn, Sr5Sn3, SrSn, Sr3Sn5, SrSn3 and SrSn4) at 0 K were computed by means of first-principles calculations. These data were used as the experimental values in the optimization module PARROT in the subsequent CALPHAD assessment to provide thermodynamic parameters with sound physical meaning. A set of self-consistent thermodynamic parameters was finally obtained by considering reliable literature data and the first-principles computed results. Comprehensive comparisons between the calculated and measured quantities indicate that all the reliable experimental information can be satisfactorily accounted for by the present thermodynamic description.

► All the literature data of Sn–Sr system is critically reviewed.
► First-principles calculation of enthalpy of formation is carried out for each compound.
► Thermodynamic parameters for Sn–Sr system are obtained by CALPHAD method.
► A hybrid approach of CALPHAD and first-principles calculations is recommended.