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 language | English (US) |
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Pages (from-to) | 161-171 |
Number of pages | 11 |
Journal | Materials Science and Engineering: A |
Volume | 418 |
Issue number | 1-2 |
DOIs | |
State | Published - Feb 25 2006 |
All Science Journal Classification (ASJC) codes
- General Materials Science
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering