Journal
SOLID STATE SCIENCES
Volume 10, Issue 6, Pages 804-813Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.solidstatesciences.2007.06.001
Keywords
ab initio energy calculations; energy landscape; phase diagrams; structure prediction; alkali halides
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We have calculated the low-temperature phase diagrams for the ternary alkali halides CsX-LiX (X = F, Cl, Br, I) at an ab initio level without any recourse to experimental information. The starting point of our general approach is the global exploration of the enthalpy landscapes for many different compositions in these systems. Candidates for both ordered stoichiometric modifications and crystalline solid-solution phases are identified,. and their free enthalpies are computed at an ab initio level. From this the low-temperature phase diagrams are derived. We find that in all systems under investigation only, crystalline ordered phases should be present, in agreement with available experimental data. Furthermore, we predict several new thermodynamically stable and metastable phases in these systems. (c) 2007 Elsevier Masson SAS. All rights reserved.
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