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

ID: 338573.0, MPI für Festkörperforschung / FKF Publikationen 2007
Ab initio computation of the low-temperature phase diagrams of the alkali metal iodide-bromides: MBrxI1-x (0 ≤ x ≤ 1), where M = Li, Na, K, Rb, or Cs
Authors:Schön, J. C.; Pentin, I. V.; Jansen, M.
Date of Publication (YYYY-MM-DD):2007
Title of Journal:Journal of Physical Chemistry B
Issue / Number:15
Start Page:3943
End Page:3952
Review Status:Peer-review
Audience:Not Specified
Abstract / Description:We have studied the low-temperature phase diagrams of the systems MBr-MI (M = Li, Na, K, Rb, or Cs) via global exploration of the enthalpy landscapes for many different compositions, leading to candidates for solid solution-like and ordered crystalline phases. For all of these candidates the free enthalpies are computed at the ab initio level, and the low-temperature phase diagrams of the five chemical systems are derived. We find not only the expected stable solid solution in the rocksalt structure type but also metastable solid solutions based on the CsCl type for the RbBr-RbI and CsCl-CsI systems. Furthermore, additional metastable structure candidates exhibiting ordered crystalline structures exist for several compositions. In the case of the LiBr-LiI system, the metastable solid solution based on the wurtzite type was generated, and the location of the miscibility gap was predicted.
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:000245635100012 [ID No:1]
ISSN:1520-6106 [ID No:2]
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