Phase diagrams for systems with low free energy variation: A coupled theory/experiments method applied to Li-graphite

被引：37

作者：

Filhol, J. -S. ^{[1
]}

Combelles, C. ^{[1
]}

Yazami, R. ^{[2
]}

Doublet, M. -L. ^{[1
]}

机构：

[1] Univ Montpellier 2, Inst Charles Gerhardt, CNRS, F-34095 Montpellier 5, France

[2] CALTECH, CNRS, CALTECH Int Associated Lab Mat Electrochem Energe, Pasadena, CA 91125 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2008年 / 112卷 / 10期

关键词：

D O I：

10.1021/jp076597n

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The paper presents a fast and efficient method to compute phase diagrams using first-principles methods, and statistical physics coupled with experimental techniques. The method is applied to lithium intercalated graphite for which evidence of experimental anomalies have recently questioned the currently accepted stage II/stage I two-phase transformation in the 0.5 <= x <= 1.0 composition range. Our coupled experimental and theoretical analysis has led to a full determination of the LixC6 phase diagram in this range of composition, revealing previously unknown phase transitions and the characterization of at least two new phases.

引用

页码：3982 / 3988

页数：7

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