| dc.description.abstract | 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. | en_US |
