Thermodynamic modeling of the Hf-Si-O system

Dongwon Shin; Raymundo Arróyave; Zi-Kui Liu

doi:10.1016/j.calphad.2006.08.006

Thermodynamic modeling of the Hf-Si-O system

Materials Science 2007-09-03 v1

Authors: Dongwon Shin , Raymundo Arróyave , Zi-Kui Liu

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Abstract

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.

Keywords

molecular dynamics simulations amorphous silicon combustion

Cite

@article{arxiv.0708.4239,
  title  = {Thermodynamic modeling of the Hf-Si-O system},
  author = {Dongwon Shin and Raymundo Arróyave and Zi-Kui Liu},
  journal= {arXiv preprint arXiv:0708.4239},
  year   = {2007}
}

Comments

13 pages, 11 figures

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