Thermodynamic modeling of the Hf–Si–O system Academic Article uri icon


  • 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. © 2006 Elsevier Ltd. All rights reserved.

author list (cited authors)

  • Shin, D., Arróyave, R., & Liu, Z.

citation count

  • 56

publication date

  • December 2006