Thermodynamic assessment of the Ga-X (X=B, Ca, Sr, Ba) systems supported by first-principles calculations

Thermodynamic modeling of the Ga-X (X=B, Ca, Sr, Ba) systems was performed based on the available experimental information and first-principles calculations. Enthalpies of formation for the compounds (Ca28Ga11, Ca5Ga3, Ca11Ga7, CaGa, Ca3Ga5, CaGa2, Ca3Ga8, CaGa4, Ga4Sr, Ga2Sr, Ga7Sr8, Ba8Ga7, BaGa2 and BaGa4) at 0 K were computed by ab initio methods, and were used to improve the accuracy of the present assessment. A set of self-consistent thermodynamic parameters was obtained. The computed phase diagrams and thermodynamic properties of the Ga-X (X=B, Ca, Sr, Ba) systems agree well with the experimental data and first-principles calculations.