Thermodynamic modeling of the Hf-Si-O system

Details Thermodynamic modeling of the Hf-Si-O system Thermodynamic modeling of the Hf-Si-O system

2007-08-30

arxiv.org/abs/0708.4239v1

CALPHAD, 30(4), 375-386 (2006)

Physics

Condensed Matter

Materials Science

13 pages, 11 figures

Scientific paper

10.1016/j.calphad.2006.08.006

The Hf-O system has been modeled by combining existing experimental data and first-principles calculations results through the CALPHAD approach. Special quasirandom structures of $\alpha$ and $\beta$ 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, HfSiO$_4$ has been introduced to calculate the stability diagrams pertinent to the thin film processing.

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