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          Institute: MPI für Festkörperforschung     Collection: FKF Publikationen 2007     Display Documents



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ID: 338560.0, MPI für Festkörperforschung / FKF Publikationen 2007
Ab initio prediction of the low-temperature phase diagrams in the systems KBr-NaBr, KX-RbX, and LiX-RbX (X = Cl, Br)
Authors:Pentin, I. V.; Schön, J. C.; Jansen, M.
Language:English
Date of Publication (YYYY-MM-DD):2007
Title of Journal:Journal of Chemical Physics
Volume:126
Issue / Number:12
Sequence Number of Article:124508
Review Status:Peer-review
Audience:Not Specified
Abstract / Description: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.
External Publication Status:published
Document Type:Article
Communicated by:Michaela Asen-Palmer
Affiliations:MPI für Festkörperforschung
External Affiliations:Max Planck Inst Solid State Res, D-70569 Stuttgart, Germany.
Identifiers:ISI:000245317800046 [ID No:1]
ISSN:0021-9606 [ID No:2]
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