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 journalArticle

6 Citations (Scopus)

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.

Original languageEnglish (US)
Pages (from-to)113-122
Number of pages10
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume48
DOIs
StatePublished - Jan 1 2015

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Thermodynamics
Liquids
Gibbs free energy
Phase diagrams
Experiments

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications

Cite this

@article{ab3c22cbdc8e4093b078e55707766b28,
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 Zi-kui Liu",
year = "2015",
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language = "English (US)",
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Thermodynamic modeling of the CaO-CaF2-Al2O3 system aided by first-principles calculations. / Guo, Cuiping; Shang, Shunli; Du, Zhenmin; Jablonski, Paul D.; Gao, Michael C.; Liu, Zi-kui.

In: Calphad: Computer Coupling of Phase Diagrams and Thermochemistry, Vol. 48, 01.01.2015, p. 113-122.

Research output: Contribution to journalArticle

TY - JOUR

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

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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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