Thermodynamic modeling of the Hf–Si–O system

The Hf–O system has been modeled by combining existing experimental data and first-principles calculation results through the CALPHAD approach. Special quasirandom structures of α and β hafnium were generated to calculate the mixing behavior of oxygen and vacancies. For the total energy of oxygen, vibrational, rotational and translational degrees of freedom were considered. The Hf–O system was combined with previously modeled Hf–Si and Si–O systems, and the ternary compound in the Hf–Si–O system, HfSiO4 has been introduced to calculate the stability diagrams pertinent to the thin film processing.