Effects of off-stoichiometry of LiC6 on the lithium diffusion mechanism and diffusivity by first principles calculations

Journal of Physical Chemistry C

Volumn 114, Issue 5, 2010, Pages 2375-2379

  Toyoura, Kazuaki ^a   Koyama, Yukinori ^a   Kuwabara, Akihide ^b   Tanaka, Isao ^a,b  

^a KYOTO UNIVERSITY   (Japan)

^b JAPAN FINE CERAMICS CENTER   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL DIFFUSION COEFFICIENTS; DIFFUSION COEFFICIENTS; DIFFUSIVITIES; FAST DIFFUSION; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; LITHIUM ATOMS; LITHIUM COMPOSITION; LITHIUM DIFFUSION; ROOM TEMPERATURE; TRANSITION STATE THEORIES;

ACTIVATION ENERGY; DIFFUSION IN SOLIDS; STOICHIOMETRY;

LITHIUM;

EID: 77249162817     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp910134u     Document Type: Article

References (27)

1. Guerard, D.; Herold, A. Carbon 1975, 13, 337.
2. Fischer, J. E.; Fuerst, C. D.; Woo, K. C. Synth. Met. 1983, 7, 1.
3. Dahn, J. R. Phys. Rev. B 1991, 44, 9170.
4. Ogumi, Z.; Inaba, M. Bull. Chem. Soc. Jpn. 1998, 71, 521.
5. Levi, M. D.; Markevich, E.; Aurbach, D. Electrochim. Acta 2005, 51, 98.
6. NuLi, Y.; Yang, J.; Jiang, Z. J. Phys. Chem. Solids 2006, 67, 882.
7. Toyoura, K.; Koyama, Y.; Kuwabara, A.; Oba, F.; Tanaka, I. Phys. Rev. B 2008, 78, 214303.
8. Vineyard, G. H. J. Phys. Chem. Solids 1957, 3, 121.
9. Robinson, D. S.; Salamon, M. B. Phys. Rev. Lett. 1982, 48, 156.
10. Woo, K. C.; Mertwoy, H.; Fischer, J. E.; Kamitakahara, W. A.; Robinson, D. S. Phys. Rev. B 1983, 27, 7831.
11. Henkelman, G.; Uberuaga, B. P.; Jonsson, H. J. Chem. Phys. 2000, 113, 9901.
12. Togo, A.; Oba, F.; Tanaka, I. Phys. Rev. B 2008, 77, 184101.
13. Togo, A.; Oba, F.; Tanaka, I. Phys. Rev. B 2008, 78, 134106.
14. Blöchl, E. P. Phys. Rev. B 1994, 50, 17953.
15. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, RC558.
16. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 48, 13115.
17. Kresse, G.; Hafner, J. Phys. Rev. B 1994, 49, 14251.
18. Valencia, F.; Romero, A. H.; Ancilotto, F.; Silvestrelli, P. L. J. Phys. Chem. B 2006, 110, 14832.
19. Martínez, J. I.; Cabria, I.; Lopez, M. J.; Alonso, J. A. J. Phys. Chem. C 2009, 113, 939.
20. Liu, W.; Zhao, Y. H.; Li, Y.; Jiang, Q.; Lavernia, E. J. J. Phys. Chem. C 2009, 113, 2028.
21. Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 5048.
22. Gomer, R. Rep. Prog. Phys. 1990, 53, 917.
23. Van der Ven, A.; Ceder, G.; Asta, M.; Tepesc, P. D. Phys. Rev. B 2001, 64, 184307.
24. Murch, G. E. In Phase Transformations in Materials; Kostorz, G., Ed.; Vch Verlagsgesellschaft Mbh: Weinheim, 2001; p 171.
25. Magerl, A.; Zavel, H.; Anderson, I. S. Phys. Rev. Lett. 1985, 55, 222.
26. Estrade, H.; Conard, J.; Lauginie, P.; Heitjans, P.; Fujara, F.; Buttler, W.; Kiese, G.; Ackermann, H.; Guerard, D. Physica 1980, 99B, 531.
27. Freiländer, P.; Heitjans, P.; Ackermann, H.; Bader, B.; Kiese, G.; Schirmer, A.; Stockmann, H. J.; Van der Marel, C.; Magerl, A.; Zabel, H. Z. Phys. Chem. 1987, 151, 93.