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First Principles Phase Diagram Calculations for the System NaCl-KCL: The Role of Excess Vibrational Entropy

Published

Author(s)

Benjamin P. Burton, A Van de Walle

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 (SVIB). Including SVIB dramatically improves the agreement between calculated and experimental phase diagrams: experimentally, the consolute point is {XC = 0.348, TC = 765K}Exp; without SVIB, it is {XC = 0.46, TC ~ 1630K}Calc; with SVIB, it is {XC = 0.43, TC ~ 930K
Citation
Chemical Geology
Volume
225

Keywords

excess vibrational entropy, First Principles, insulator, ionic system, NaCl-KCL, phase diagram calculation

Citation

Burton, B. and Van, A. (2006), First Principles Phase Diagram Calculations for the System NaCl-KCL: The Role of Excess Vibrational Entropy, Chemical Geology (Accessed April 20, 2024)
Created January 16, 2006, Updated February 19, 2017