A combined first-principles calculation and thermodynamic modeling of the F-K-Na system

Shengjun Zhang, Carl Brubaker, Chao Jiang, Mei Yang, Yu Zhong, Qingyou Han, Zi-kui Liu

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

The phase equilibria and thermodynamic properties of the F-K-Na system were analyzed by combining a first-principles approach and calculation of phase diagram (CALPHAD) technique in the present work. The enthalpies of formation for intermediate compounds (KF, NaF and KNa2) in the F-K-Na system and the enthalpies of mixing in bcc and halite phases were obtained via first-principles density functional calculations. Using these values together with thermochemical and phase stability data in the literature, computational thermodynamic modeling of the F-K, F-Na, K-Na binary systems and the KF-NaF pseudo-binary system was performed. The isothermal and isopleth sections of the F-K-Na ternary system as well as the liquidus projection were predicted. All calculated results are well within the uncertainties of the experimental data and the results from first-principles calculations. This ternary system forms a basis for better understanding and controlling the extraction process of tantalum.

Original languageEnglish (US)
Pages (from-to)161-171
Number of pages11
JournalMaterials Science and Engineering A
Volume418
Issue number1-2
DOIs
StatePublished - Feb 25 2006

Fingerprint

Ternary systems
Enthalpy
Thermodynamics
Tantalum
ternary systems
thermodynamics
Phase stability
Sodium chloride
enthalpy
Phase equilibria
Phase diagrams
Density functional theory
Thermodynamic properties
liquidus
tantalum
thermodynamic properties
projection
phase diagrams
Uncertainty

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

Cite this

Zhang, Shengjun ; Brubaker, Carl ; Jiang, Chao ; Yang, Mei ; Zhong, Yu ; Han, Qingyou ; Liu, Zi-kui. / A combined first-principles calculation and thermodynamic modeling of the F-K-Na system. In: Materials Science and Engineering A. 2006 ; Vol. 418, No. 1-2. pp. 161-171.
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A combined first-principles calculation and thermodynamic modeling of the F-K-Na system. / Zhang, Shengjun; Brubaker, Carl; Jiang, Chao; Yang, Mei; Zhong, Yu; Han, Qingyou; Liu, Zi-kui.

In: Materials Science and Engineering A, Vol. 418, No. 1-2, 25.02.2006, p. 161-171.

Research output: Contribution to journalArticle

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AU - Zhang, Shengjun

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AU - Jiang, Chao

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AU - Han, Qingyou

AU - Liu, Zi-kui

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