Phase Diagrams for Systems with Low Free Energy Variation: A Coupled Theory/Experiments Method Applied to Li-Graphite
作者： J.-S. Filhol , C. Combelles , R. Yazami , M.-L. Doublet
DOI: 10.1021/JP076597N
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摘要: The paper presents a fast and efficient method to compute phase diagrams using first-principles methods statistical physics coupled with experimental techniques. is applied lithium intercalated graphite for which evidence of anomalies have recently questioned the currently accepted stage II/stage I two-phase transformation in 0.5 ≤ x 1.0 composition range. Our theoretical analysis has led full determination LixC6 diagram this range composition, revealing previously unknown transitions characterization at least two new phases.
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