Application progress of first-principles calculations in CALPHAD technology

CALPHAD(Calculation of Phase Diagram) technology plays an important role in the fields of metal- lurgy, chemical engineering and material design. Phase diagram and thermodynamics data are really rare with the deepened study of traditional materials and discovery of new compounds. First -principles calculations based on electronic level boost the development of CALPHAD technology which can study the structure of metastable phase and intermediate compound and the stability of alloys from the perspective of system ground- state properties. The paper summarized the application progress of first-principles calculations in CALPHAD technology, and systematically expounded the calculations of energy properties of the compound, phase diagram and dynamical properties.