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First-principles methods have been used to calculate the phase diagram and volume expansion of spinel Li x Mn 2 O 4 as a function of lithium content. The calculations confirm the experimentally observed two phase region between x=1 and 2 and the ordered phase at x=1/2. In addition, the expected large step in voltage at x=1 is obtained. It is shown that these phenomena are qualitatively...
A model for the computation of ionic disorder and phase diagrams in complex oxides is presented. The model is based on a successive integration of the degrees of freedom in the material and can be combined with first-principles techniques to make predictions without the need for experimental data. We show applications on CaO-MgO, Gd2O3-ZrO2, and sodium β′′-alumina. For CaO-MgO the solid solubility...
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