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.
|Original language||English (US)|
|Number of pages||12|
|Journal||Calphad: Computer Coupling of Phase Diagrams and Thermochemistry|
|State||Published - Dec 1 2006|
All Science Journal Classification (ASJC) codes
- Chemical Engineering(all)
- Computer Science Applications