Thermodynamic modeling of the CaO-CaF2-Al2O3 system aided by first-principles calculations

Cuiping Guo; Shunli Shang; Zhenmin Du; Paul D. Jablonski; Michael C. Gao; Zi Kui Liu

doi:10.1016/j.calphad.2014.12.002

Thermodynamic modeling of the CaO-CaF₂-Al₂O₃ system aided by first-principles calculations

Cuiping Guo, Shunli Shang, Zhenmin Du, Paul D. Jablonski, Michael C. Gao, Zi Kui Liu

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

15 Scopus citations

Abstract

The CaO-CaF₂, Al₂O₃-CaF₂, and CaO-CaF₂-Al₂O₃ systems are modeled using the CALculation of PHAse Diagram (CALPHAD) approach. The liquid phase is described by a two-sublattice ionic model (Al⁺³, Ca⁺²)_p(F^-, O^-2, AlO_3/2)_q. The compounds Al₂O₃, CaF₂, and CaO are treated as stoichiometric phases. The Gibbs energy of formation of (CaO)₁₁(Al₂O₃)₇(CaF₂) is predicted by means of first-principles calculations. Phase diagrams of the CaO-CaF₂ and Al₂O₃-CaF₂ quasibinaries as well as the isothermal and vertical sections and the liquid surface projection of the CaO-CaF₂-Al₂O₃ system are calculated, showing favorable accord with available experiments in the literature.

Original language	English (US)
Pages (from-to)	113-122
Number of pages	10
Journal	Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume	48
DOIs	https://doi.org/10.1016/j.calphad.2014.12.002
State	Published - Mar 2015

All Science Journal Classification (ASJC) codes

General Chemistry
General Chemical Engineering
Computer Science Applications

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10.1016/j.calphad.2014.12.002

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title = "Thermodynamic modeling of the CaO-CaF2-Al2O3 system aided by first-principles calculations",

abstract = "The CaO-CaF2, Al2O3-CaF2, and CaO-CaF2-Al2O3 systems are modeled using the CALculation of PHAse Diagram (CALPHAD) approach. The liquid phase is described by a two-sublattice ionic model (Al+3, Ca+2)p(F-, O-2, AlO3/2)q. The compounds Al2O3, CaF2, and CaO are treated as stoichiometric phases. The Gibbs energy of formation of (CaO)11(Al2O3)7(CaF2) is predicted by means of first-principles calculations. Phase diagrams of the CaO-CaF2 and Al2O3-CaF2 quasibinaries as well as the isothermal and vertical sections and the liquid surface projection of the CaO-CaF2-Al2O3 system are calculated, showing favorable accord with available experiments in the literature.",

author = "Cuiping Guo and Shunli Shang and Zhenmin Du and Jablonski, {Paul D.} and Gao, {Michael C.} and Liu, {Zi Kui}",

year = "2015",

month = mar,

doi = "10.1016/j.calphad.2014.12.002",

language = "English (US)",

volume = "48",

pages = "113--122",

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

issn = "0364-5916",

publisher = "Elsevier Ltd",

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T1 - Thermodynamic modeling of the CaO-CaF2-Al2O3 system aided by first-principles calculations

AU - Guo, Cuiping

AU - Shang, Shunli

AU - Du, Zhenmin

AU - Jablonski, Paul D.

AU - Gao, Michael C.

AU - Liu, Zi Kui

PY - 2015/3

Y1 - 2015/3

N2 - The CaO-CaF2, Al2O3-CaF2, and CaO-CaF2-Al2O3 systems are modeled using the CALculation of PHAse Diagram (CALPHAD) approach. The liquid phase is described by a two-sublattice ionic model (Al+3, Ca+2)p(F-, O-2, AlO3/2)q. The compounds Al2O3, CaF2, and CaO are treated as stoichiometric phases. The Gibbs energy of formation of (CaO)11(Al2O3)7(CaF2) is predicted by means of first-principles calculations. Phase diagrams of the CaO-CaF2 and Al2O3-CaF2 quasibinaries as well as the isothermal and vertical sections and the liquid surface projection of the CaO-CaF2-Al2O3 system are calculated, showing favorable accord with available experiments in the literature.

AB - The CaO-CaF2, Al2O3-CaF2, and CaO-CaF2-Al2O3 systems are modeled using the CALculation of PHAse Diagram (CALPHAD) approach. The liquid phase is described by a two-sublattice ionic model (Al+3, Ca+2)p(F-, O-2, AlO3/2)q. The compounds Al2O3, CaF2, and CaO are treated as stoichiometric phases. The Gibbs energy of formation of (CaO)11(Al2O3)7(CaF2) is predicted by means of first-principles calculations. Phase diagrams of the CaO-CaF2 and Al2O3-CaF2 quasibinaries as well as the isothermal and vertical sections and the liquid surface projection of the CaO-CaF2-Al2O3 system are calculated, showing favorable accord with available experiments in the literature.

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SP - 113

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JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

ER -

Thermodynamic modeling of the CaO-CaF₂-Al₂O₃ system aided by first-principles calculations

Abstract

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