Ab initio prediction of the low-temperature phase diagrams in the systems 
KBr-NaBr, KX-RbX, and LiX-RbX (X = Cl, Br)

Pentin, I. V.; Schön, J. C.; Jansen, M.

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Ab initio prediction of the low-temperature phase diagrams in the systems KBr-NaBr, KX-RbX, and LiX-RbX (X = Cl, Br)

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Pentin, I. V.
Abteilung Jansen, Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;

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Schön, J. C.
Abteilung Jansen, Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;
Department Nanoscale Science (Klaus Kern), Max Planck Institute for Solid State Research, Max Planck Society;

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Jansen, M.
Abteilung Jansen, Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;

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Pentin, I. V., Schön, J. C., & Jansen, M. (2007). Ab initio prediction of the low-temperature phase diagrams in the systems KBr-NaBr, KX-RbX, and LiX-RbX (X = Cl, Br). Journal of Chemical Physics, 126(12): 124508.

Cite as: https://hdl.handle.net/21.11116/0000-000F-01B7-1

Abstract

The authors have calculated the low-temperature phase diagrams for the ternary alkali halides KBr-NaBr, KX-RbX, and LiX-RbX (X=Cl,Br) systems on the ab initio level without any recourse to experimental information. Via global exploration of the enthalpy landscapes for many different compositions in these systems, candidates for both ordered stoichiometric modifications and crystalline solid solution phases have been identified. Next, their free enthalpies were computed on ab initio level, and the respective low-temperature phase diagram has been derived. They find miscibility gaps in the systems KBr-NaBr and KX-RbX (X=Cl,Br), while in LiX-RbX (X=Cl,Br) only crystalline ordered phases should be present, in agreement with available experimental data. Furthermore, they predict several new thermodynamically stable and metastable phases in these systems. (c) 2007 American Institute of Physics.