Journal
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
Volume 8, Issue 3, Pages 311-321Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0965-0393/8/3/311
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The physical mechanisms which may contribute to the energy and entropy of mixing in oxide systems are identified and discussed. Ionic size, magnetism and electrostatics can all contribute to the configurational energy dependence of transition-metal oxides. While the many sources of substitutional disorder make configurational entropy an essential contribution to the free energy of oxides, electronic and magnetic entropy may be of the same order of magnitude. This is illustrated with some first-principles results on LiCoO(2) and LiMnO(2).
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