First-principles calculations and thermodynamic modeling of the Sn-Sr and Mg-Sn-Sr systems.

Thermodynamic modeling of the Sn-Sr binary system and the Mg-Sn-Sr ternary system is carried out by means of the CALPHAD approach in combination with available experimental data in the literature and first-principles calculations in the present work. The finite temperature thermodynamic properties of the compounds in the Sn-Sr system and the MgSnSr ternary compound are predicted using the quasi-harmonic phonon calculations and the Debye model with inputs from first-principles calculations. The associate solution model is used to describe the short-range ordering behavior in the liquid phase. Combined with the previously modeled Mg-Sn and Mg-Sr binary systems in the literature, the thermodynamic modeling of the Mg-Sn-Sr system is performed. [ABSTRACT FROM AUTHOR]