Configurational electronic entropy and the phase diagram of mixed-valence oxides: the case of LixFePO4 |
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Authors: | Zhou Fei Maxisch Thomas Ceder Gerbrand |
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Affiliation: | Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA. |
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Abstract: | We demonstrate that configurational electronic entropy, previously neglected, in ab initio thermodynamics of materials can qualitatively modify the finite-temperature phase stability of mixed-valence oxides. While transformations from low-T ordered or immiscible states are almost always driven by configurational disorder (i.e., random occupation of lattice sites by multiple species), in FePO4-LiFePO4 the formation of a solid solution is almost entirely driven by electronic rather than ionic configurational entropy. We argue that such an electronic entropic mechanism may be relevant to most other mixed-valence systems. |
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