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 26, 2024)
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First Principles Phase Diagram Calculations for the System NaCl-KCL: The Role of Excess Vibrational Entropy
Published
Author(s)
, 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 ~ 930KCitation
Chemical Geology
Volume
225
Pub Type
Journals
Keywords
excess vibrational entropy, First Principles, insulator, ionic system, NaCl-KCL, phase diagram calculation
Citation
Created January 16, 2006, Updated February 19, 2017