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

Dongwon Shin, Raymundo Arróyave, Zi Kui Liu

Research output: Contribution to journal › Article › peer-review

105 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 language	English (US)
Pages (from-to)	375-386
Number of pages	12
Journal	Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume	30
Issue number	4
DOIs	https://doi.org/10.1016/j.calphad.2006.08.006
State	Published - Dec 2006

All Science Journal Classification (ASJC) codes

General Chemistry
General Chemical Engineering
Computer Science Applications

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10.1016/j.calphad.2006.08.006

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title = "Thermodynamic modeling of the Hf-Si-O system",

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.",

author = "Dongwon Shin and Raymundo Arr{\'o}yave and Liu, {Zi Kui}",

note = "Funding Information: 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.",

year = "2006",

month = dec,

doi = "10.1016/j.calphad.2006.08.006",

language = "English (US)",

volume = "30",

pages = "375--386",

journal = "Calphad: Computer Coupling of Phase Diagrams and Thermochemistry",

issn = "0364-5916",

publisher = "Elsevier Ltd",

number = "4",

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T1 - Thermodynamic modeling of the Hf-Si-O system

AU - Shin, Dongwon

AU - Arróyave, Raymundo

AU - Liu, Zi Kui

N1 - Funding Information: 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.

PY - 2006/12

Y1 - 2006/12

N2 - 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.

AB - 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.

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Thermodynamic modeling of the Hf-Si-O system

Abstract

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