ABSTRACT
The fundamentals of computational thermodynamics including CALPHAD (CALculation of PHAse Diagram) and the first-principles calculations are reviewed in this chapter. Furthermore, the applications of computational thermodynamics to Mg-based alloys are discussed in detail including calculations of phase equilibria and thermochemical properties, simulations of solidification and hydrogen embrittlement, predictions of bulk metallic glass, and the linkage with mechanical properties. In addition, the first-principles predictions on new phases are illustrated. Finally, the future trend of computational thermodynamics is discussed, including the additional capabilities of first-principles calculations, thermodynamic database automation, and kinetic simulations.
