Abstract
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 |
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Pages (from-to) | 375-386 |
Number of pages | 12 |
Journal | Calphad: Computer Coupling of Phase Diagrams and Thermochemistry |
Volume | 30 |
Issue number | 4 |
DOIs | |
State | Published - Dec 2006 |
Externally published | Yes |
Funding
This work is funded by the National Science Foundation (NSF) through grants DMR- 0205232/0510180. First-principles calculations were carried out on the LION clusters at the Pennsylvania State University supported in part by the NSF grants (DMR-9983532, DMR-0122638, and DMR-0205232) and in part by the Materials Simulation Center and the Graduate Education and Research Services at the Pennsylvania State University.
Keywords
- Hafnium
- Ionic liquid model
- Oxygen
- Silicon
- Thermodynamic modeling