Molecular dynamics studies of combined carbon/electrolyte/lithium-metal oxide interfaces

Materials Chemistry and Physics

Volumn 104, Issue 1, 2007, Pages 199-209

  Márquez, Andrés ^a  

^a OHIO UNIVERSITY   (United States)

Author keywords

Amorphous carbon; Diffusivities; Graphite; Li ion bateries; MD studies; Structural changes

Indexed keywords

AMORPHOUS CARBON; ELECTROLYTES; GRAPHITE; INTERFACES (MATERIALS); LITHIUM COMPOUNDS;

CATHODE PHASE; DIFFUSIVITIES; MD STUDIES; STRUCTURAL CHANGES;

MOLECULAR DYNAMICS;

EID: 34249806002     PISSN: 02540584     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.matchemphys.2007.03.010     Document Type: Article

References (63)

1. Armstrong A.R., and Bruce P. Nature 381 (1996) 499
2. Chebiam R.V., Prado E., and Manthiram A. J. Electrochem. Soc. 148 1 (2001) A49
3. Arora P., and White R.E. J. Electrochem. Soc. 145 10 (1998) 3647
4. Johnson B.A., and White R.E. J. Power Sources 70 (1997) 48
5. Julien C., Camacho-Lopez M.A., Escobar-Alarcon L., and Haro-Poniatowski E. Mater. Chem. Phys. 68 (2001) 210
6. Myung S.-T., Kumagai N., Komaba S., and Chung H.-T. Solid State Ionics 139 (2001) 47
7. Wang Z., Huang X., Xue R., and Chen L. Carbon 37 (1999) 685
8. Wu Y.-P., Wan C.-R., Jiang C.-Y., Fang S.-B., and Jiang Y.-Y. Carbon 37 (1999) 1901
9. Ago H., Kato M., Yahara K., Yoshizawa K., Tanaka K., and Yamabe T. J. Electrochem. Soc. 146 4 (1999) 1262
10. Dahn J.R., Zheng T., Liu Y., and Xue J.S. Science 270 October (1995) 590
11. Yamabe T., Tanaka K., Ago H., Yoshizawa K., and Yata S. Synth. Met. 86 (1997) 2411
12. Tatsumi K., Iwashita N., Sakaebe H., Shioyama H., Higuchi S., Mabuchi A., and Fujimoto H. J. Electrochem. Soc. 142 3 (1995) 716
13. Dahn J.R. Phys. Rev. B 44 17 (1991) 9170
14. Choblet A., Shiao H.C., Lin H.-P., Salomon M., and Manivannan V. Electrochem. Solid-State Lett. 4 6 (2001) A65
15. Dokko K., Mohamedi M., Fujita Y., Itoh T., Nishizawa M., Umeda M., and Uchida I. J. Electrochem. Soc. 148 5 (2001) A422
16. Cho J., Kim Y.-J., and Oark B. Chem. Mater. 12 (2000) 3788
17. Yoon W.-S., Lee K.-K., and Kim K.-B. Electrochem. Solid-State Lett. 4 4 (2001) A35
18. Lu Z., and Dahn J.R. J. Electrochem. Soc. 148 3 (2001) A237
19. Imanishi N., Fuji M., Hirano A., Takeda Y., Inaba M., and Ogumi Z. Solid State Ionics 140 (2001) 45
20. Julien C., Camacho-Lopez M.A., Mohan T., Chitra S., Kalyani P., and Gopukumar S. Solid State Ionics 135 (2000) 241
21. Paulsen J.M., Mueller-Neuhaus J.R., and Dahn J.R. J. Electrochem. Soc. 147 2 (2000) 508
22. Levi M.D., Salitra G., Markovsky B., Teller H., Aurbach D., Heider U., and Heider L. J. Electrochem. Soc. 146 4 (1999) 1279
23. Bouwman P.J., Boukamp B.A., Bouwmeester H.J.M., Wondergen H.J., and Notten P.H.L. J. Electrochem. Soc. 148 4 (2001) A311
24. Hallaj S.A., Venkatachalapathy R., Prakash J., and Selman J.R. J. Electrochem. Soc. 147 7 (2000) 2432
25. Aydinol M.K., Kohan A.F., Ceder G., Cho K., and Joannopolous J. Phys. Rev. B 56 (1997) 1354
26. Ceder G., and Mistra S.K. Electrochem. Solid-State Lett. 2 (1999) 550
27. Ceder G., and Ven V.D. Electrochim. Acta 45 (1999) 131
28. Marquez A., Vargas A., and Balbuena P.B. J. Electrochem. Soc. 145 10 (1998) 3328
29. Wang Y., and Balbuena P.B. J. Phys. Chem. A 105 (2001) 9972
30. Wang Y., and Balbuena P.B. J. Phys. Chem. B 106 (2002) 4486
31. Wang Y., Nakamura S., Tasaki K., and Balbuena P.B. J. Am. Chem. Soc. 124 (2002) 4408
32. Wang Y., Nakamura S., Ue M., and Balbuena P.B. J. Am. Chem. Soc. 123 (2001) 11708
33. Marquez A., and Balbuena P.B. J. Electrochem. Soc. 148 6 (2001) A624
34. Garcia M.E., E.W. III, and Garofalini S.H. J. Electrochem. Soc. 145 6 (1998) 2155
35. Garcia M.E., and Garofalini S.H. J. Electrochem. Soc. 146 3 (1999) 840
36. Garofalini S.H. J. Non-Cryst. Solids 120 (1990) 1
37. Garofalini S.H., and Shadwell P. J. Power Sources 89 (2000) 190
38. Darling R., and Newman J. J. Electrochem. Soc. 146 (1999) 3765
39. Papanek P., Radosavljevic M., and Fischer J.E. Chem. Mater. 8 (1996) 1519
40. Allen M.P., and Tildesley D.J. Computer Simulation of Liquids (1992), Clarendon Press, Oxford
41. Haile J.M. Molecular Dynamics Simulation. Elementary Methods (1992), John Wiley & Sons, New York
42. Berendsen H.J.C., Postma J.P.M., Gunsteren W.F.V., Nola A.D., and Haak J.R. J. Chem. Phys. 81 (1984) 3684
43. Rappe A.K., Casewit C.S., Colwell K.S., Goddard W.A., and Skiff W.M. J. Am. Chem. Soc. 114 (1992) 10024
44. 2 (1997), Molecular Simulations, Inc., San Diego, California
45. Rappe A.K., and Goddard W.A. J. Phys. Chem. 95 (1991) 3358
46. Bates J.B., Duney N.J., Neudecker B.J., Hart F.X., Jun H.P., and Hackney S.A. J. Electrochem. Soc. 147 1 (2000) 59
47. R.W.G. Wyckoff, Crystal Structure, second ed., 1961.
48. Takami N., Satoh A., Hara M., and Ohsaki T. J. Electrochem. Soc. 142 2 (1995) 371
49. Wilson A.M., and Dahn J.R. J. Electrochem. Soc. 142 2 (1995) 326
50. Stevens D.A., and Dahn J.R. J. Electrochem. Soc. 147 4 (2000) 1271
51. Han Y.-S., Yu J.-S., Park G.-S., and Lee J.-Y. J. Electrochem. Soc. 146 11 (1999) 3999
52. Xue J.S., and Dahn J.R. J. Electrochem. Soc. 142 11 (1995) 3668
53. Kohary K., Kugler S., and Laszlo I. J. Non-Cryst. Solids 227-230 (1998) 594
54. Moriguchi K., Munetoh S., Abe M., Yonemura M., Kamei K., Shintani A., Maheara Y., Omaru A., and Nagamine M. J. Appl. Phys. 88 11 (2000) 6369
55. Tokumitsu K., Mabuchi A., Fujimoto H., and Kasuh T. J. Electrochem. Soc. 143 7 (1996) 2235
56. Dahn J.R., Fong R., and Spoon M.J. Phys. Rev. B 42 10 (1990) 6424
57. Sato K., Noguchi M., Demachi A., Oki N., and Endo M. Science 264 (1994) 556
58. Jiang Z., Alamgir M., and Abraham K.M. J. Electrochem. Soc. 142 2 (1995) 333
59. Mabuchi A., Tokumitsu K., Fujimoto H., and Kasuh T. J. Electrochem. Soc. 142 4 (1995) 1041
60. Manev V., Nassalevska A., Momchilov A., Pistoia G., and Pasquali M. Coll. Cze. Chem. Commun. 56 (1991) 223-229
61. Soetens J.-C., Millot C., and Maigret B. J. Phys. Chem. A 102 7 (1998) 1055
62. Sullivan J.M., Hanson D.C., and Keller R. J. Electrochem. Soc. 117 6 (1970) 779
63. Nishizawa M., Hashitani R., Itoh T., Matsue T., and Uchida I. Electrochem. Solid-State Lett. 1 1 (1998) 10