Thermodynamic modeling of the Hf-Si-O system

Dongwon Shin, Raymundo Arróyave, Zi Kui Liu

Research output: Contribution to journalArticlepeer-review

97 Scopus citations


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 languageEnglish (US)
Pages (from-to)375-386
Number of pages12
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Issue number4
StatePublished - Dec 2006

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • General Chemical Engineering
  • Computer Science Applications


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