TY - JOUR
T1 - A combined first-principles calculation and thermodynamic modeling of the F-K-Na system
AU - Zhang, Shengjun
AU - Brubaker, Carl
AU - Jiang, Chao
AU - Yang, Mei
AU - Zhong, Yu
AU - Han, Qingyou
AU - Liu, Zi Kui
N1 - Funding Information:
Funding for this research was provided by a National Science Foundation CAREER Award under grant DMR-9983532 and DOE under grant DE-FC36-02ID14403. The Thermo-Calc program is licensed from The Foundation for Computational Thermodynamics, Stockholm, Sweden.
PY - 2006/2/25
Y1 - 2006/2/25
N2 - 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.
AB - 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.
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U2 - 10.1016/j.msea.2005.11.037
DO - 10.1016/j.msea.2005.11.037
M3 - Article
AN - SCOPUS:32244439739
VL - 418
SP - 161
EP - 171
JO - Materials Science & Engineering A: Structural Materials: Properties, Microstructure and Processing
JF - Materials Science & Engineering A: Structural Materials: Properties, Microstructure and Processing
SN - 0921-5093
IS - 1-2
ER -