Published March 13, 2008
| public
Journal Article
Phase Diagrams for Systems with Low Free Energy Variation: A Coupled Theory/Experiments Method Applied to Li-Graphite
Abstract
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 Li_xC_6 phase diagram in this range of composition, revealing previously unknown phase transitions and the characterization of at least two new phases.
Additional Information
© 2008 American Chemical Society. Received: August 16, 2007; In Final Form: December 21, 2007. Publication Date (Web): February 15, 2008. The authors thank Professor B. Fultz from Caltech for stimulating discussions, Dr. Y. Reynier from CNRS-Caltech for sharing his experimental results, and Professor G. Kresse for his insights on Li-PAW pseudopotentials. This work was supported by the French computational resources centers IDRIS and CINES under Contract Nos. 71750 and 09-11750.Additional details
- Eprint ID
- 77708
- Resolver ID
- CaltechAUTHORS:20170524-105801946
- 71750
- Institut du Développement et des Ressources en Informatique Scientifique
- 09-11750
- Centre Informatique National de l'Enseignement Supérieur
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2017-05-24Created from EPrint's datestamp field
- Updated
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2021-11-15Created from EPrint's last_modified field