DOI: 10.1063/1.4850877. Revisiting the domain model for lithium intercalated graphite

Revisiting the domain model for lithium intercalated graphite

10.1063/1.4850877

Crossref journal-article

AIP Publishing

Applied Physics Letters (317)

Abstract

In this Letter, we study the stability of the domain model for lithium intercalated graphite in stages III and II by means of Density Functional Theory and Kinetic Lattice Monte Carlo simulations. We find that the domain model is either thermodynamically or kinetically stable when compared to the standard model in stages III and II. The existence of domains in the intercalation sequence is well supported by recent high resolution transmission electron microscope observations in lithiated graphite. Moreover, we predict that such domain staging sequences leads to a wide range of diffusivity as reported in experiments.

Bibliography

Krishnan, S., Brenet, G., Machado-Charry, E., Caliste, D., Genovese, L., Deutsch, T., & Pochet, P. (2013). Revisiting the domain model for lithium intercalated graphite. Applied Physics Letters, 103(25).

Authors 7

Sridevi Krishnan (first)
Gilles Brenet (additional)
Eduardo Machado-Charry (additional)
Damien Caliste (additional)
Luigi Genovese (additional)
Thierry Deutsch (additional)
Pascal Pochet (additional)

References 31 Referenced 33

10.1021/jz100188d / J. Phys. Chem. Lett. (2010)
10.1080/00018730110113644 / Adv. Phys. (2002)
10.1103/PhysRevB.44.9170 / Phys. Rev. B (1991)
10.1016/0379-6779(81)90037-0 / Synth. Met. (1981)
10.1016/0379-6779(81)90038-2 / Synth. Met. (1981)
10.1016/0008-6223(75)90040-8 / Carbon (1975)
{'key': '2023061715010083500_c7', 'first-page': '373', 'volume': '268', 'year': '1969', 'journal-title': 'C. R. Acad. Sci. Ser C'} / C. R. Acad. Sci. Ser C (1969)
10.1016/0379-6779(80)90026-0 / Synth. Met. (1980)
10.1016/0008-6223(87)90009-1 / Carbon (1987)
10.1103/PhysRevLett.49.1853 / Phys. Rev. Lett. (1982)
10.1103/PhysRevLett.42.1410 / Phys. Rev. Lett. (1979)
10.1103/PhysRevLett.52.633 / Phys. Rev. Lett. (1984)
10.1103/PhysRevB.31.5376 / Phys. Rev. B (1985)
10.1103/PhysRevLett.55.2810 / Phys. Rev. Lett. (1985)
10.1103/PhysRevB.68.205111 / Phys. Rev. B (2003)
10.1103/PhysRevLett.47.1318 / Phys. Rev. Lett. (1981)
10.1016/j.jallcom.2006.08.061 / J. Alloys Compd. (2007)
10.1103/PhysRevLett.50.182 / Phys. Rev. Lett. (1983)
10.1103/PhysRevB.29.1115 / Phys. Rev. B (1984)
10.1103/PhysRevB.82.125416 / Phys. Rev. B (2010)
10.1149/1.3327913 / J. Electrochem. Soc. (2010)
10.1063/1.4730969 / J. Appl. Phys. (2012)
10.1063/1.2949547 / J. Chem. Phys. (2008)
10.1103/PhysRevLett.77.3865 / Phys. Rev. Lett. (1996)
10.1103/PhysRevB.58.3641 / Phys. Rev. B (1998)
10.1007/s00214-005-0655-y / Theor. Chem. Acc. (2005)
10.1103/PhysRevLett.93.153004 / Phys. Rev. Lett. (2004)
10.1021/nn1028168 / ACS Nano (2011)
10.1107/S0021889813022796 / J. Appl. Crystallogr. (2013)
10.1103/PhysRevB.78.214303 / Phys. Rev. B (2008)
10.1021/nn400207e / ACS Nano (2013)

Dates

Type	When
Created	11 years, 8 months ago (Dec. 16, 2013, 6:11 p.m.)
Deposited	2 years, 2 months ago (June 17, 2023, 11:01 a.m.)
Indexed	1 month, 1 week ago (July 30, 2025, 7:01 a.m.)
Issued	11 years, 8 months ago (Dec. 16, 2013)
Published	11 years, 8 months ago (Dec. 16, 2013)
Published Online	11 years, 8 months ago (Dec. 16, 2013)
Published Print	11 years, 8 months ago (Dec. 16, 2013)

Funders 0

None

BibTeX

@article{Krishnan_2013, title={Revisiting the domain model for lithium intercalated graphite}, volume={103}, ISSN={1077-3118}, url={http://dx.doi.org/10.1063/1.4850877}, DOI={10.1063/1.4850877}, number={25}, journal={Applied Physics Letters}, publisher={AIP Publishing}, author={Krishnan, Sridevi and Brenet, Gilles and Machado-Charry, Eduardo and Caliste, Damien and Genovese, Luigi and Deutsch, Thierry and Pochet, Pascal}, year={2013}, month=dec }

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