NaCl-KCl
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Author
Burton, Bejnamin P.
van de Walle, Axel
Citation
Chemical Geology 225, 222-229 (2006)Metadata
Show full item recordAbstract
First principles phase diagram calculations were performed for the system NaCl-KCl. Planewave
pseudopotential calculations of formation energies were used as a basis for fitting cluster expansion
Hamiltonians, both with- and without an approximation for the excess vibrational entropy (SV IB).
Including SV IB dramatically improves the agreement between calculated and experimental phase
diagrams: experimentally, the consolute point is {XC = 0.348, TC = 765K}Exp; without SV IB, it
is {XC = 0.46, TC 1630K}Calc; with SV IB, it is {XC = 0.43, TC 930K}Calc.
Key words: NaCl-KCl; First Principles; Phase diagram calculation; Excess vibrational entropy;
insulator; ionic system.