Thermodynamic modeling of the Hf-Si-O system

Dongwon Shin, Raymundo Arróyave, Zi Kui Liu

Research output: Contribution to journalArticlepeer-review

103 Scopus citations

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 languageEnglish
Pages (from-to)375-386
Number of pages12
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume30
Issue number4
DOIs
StatePublished - Dec 2006
Externally publishedYes

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

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