First principles model of amorphous silicon lithiation

Journal of the Electrochemical Society

Volumn 156, Issue 6, 2009, Pages

  Chevrier, V L ^a   Dahn, J R ^a  

^a DALHOUSIE UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

AMORPHOUS SI; FIRST PRINCIPLES MODELS; LITHIATION; POTENTIAL-COMPOSITION CURVES; PROJECTOR AUGMENTED WAVES; ROOM TEMPERATURES; SPHERICAL VOIDS; VOLUME CHANGES;

DENSITY FUNCTIONAL THEORY; ELECTRIC BATTERIES; ELECTROLYTIC CELLS; STRUCTURAL DESIGN; STRUCTURAL OPTIMIZATION;

AMORPHOUS SILICON;

EID: 65449160498     PISSN: 00134651     EISSN: None     Source Type: Journal    
DOI: 10.1149/1.3111037     Document Type: Article

References (21)

1. M. K. Aydinol, A. F. Kohan, G. Ceder, K. Cho, and J. Joannopoulos, Phys. Rev. B 0163-1829 10.1103/PhysRevB.56.1354, 56, 1354 (1997).
2. I. A. Courtney, J. S. Tse, O. Mao, J. Hafner, and J. R. Dahn, Phys. Rev. B 0163-1829 10.1103/PhysRevB.58.15583, 58, 15583 (1998).
3. A. Van der Ven, M. K. Aydinol, G. Ceder, G. Kresse, and J. Hafner, Phys. Rev. B 0163-1829 10.1103/PhysRevB.58.2975, 58, 2975 (1998).
4. P. Limthongkul, Y. -I. Jang, N. J. Dudney, and Y. -M. Chiang, Acta Mater. 1359-6454 10.1016/S1359-6454(02)00514-1, 51, 1103 (2003).
5. C. J. Wen and R. A. Huggins, J. Solid State Chem. 0022-4596 10.1016/0022-4596(81)90487-4, 37, 271 (1981).
6. V. L. Chevrier, J. W. Zwanziger, and J. R. Dahn, Can. J. Phys. 0008-4204, Accepted for publication.
7. T. D. Hatchard and J. R. Dahn, J. Electrochem. Soc. 0013-4651 10.1149/1.1739217, 151, A838 (2004).
8. X. Gonze, J. -M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G. -M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, Comput. Mater. Sci. 0927-0256 10.1016/S0927-0256(02)00325-7, 25, 478 (2002).
9. M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze, Comput. Mater. Sci. 0927-0256 10.1016/j.commatsci.2007.07.020, 42, 337 (2008).
10. Abinit code, a common project of the Universit́ Catholique de Louvain and other contributors, http://www.abinit.org, last accessed Mar 6, 2009.
11. J. P. Perdew and A. Zunger, Phys. Rev. B 0163-1829 10.1103/PhysRevB.23. 5048, 23, 5048 (1981).
12. P. E. Blöchl, Phys. Rev. B 0163-1829 10.1103/PhysRevB.50.17953, 50, 17953 (1994).
13. H. J. Monkhorst and J. D. Pack, Phys. Rev. B, 13, 5188 (1976). 10.1103/PhysRevB.13.5188
14. M. N. Obrovac, L. Christensen, D. B. Le, and J. R. Dahn, J. Electrochem. Soc. 0013-4651, 154, A849 (2007). 10.1149/1.2752985 (Pubitemid 47186599)
15. C. B. Barber, D. P. Dobkin, and H. Huhdanpaa, ACM Trans. Math. Softw. 0098-3500 10.1145/235815.235821, 22, 469 (1996).
16. Y. Wang and J. R. Dahn, J. Electrochem. Soc. 0013-4651 10.1149/1.2359690, 153, A2314 (2006).
17. G. T. Barkema and N. Mousseau, Phys. Rev. B 0163-1829 10.1103/PhysRevB.62.4985, 62, 4985 (2000).
18. R. Nesper, Prog. Solid State Chem. 0079-6786 10.1016/0079-6786(90)90006- 2, 20, 1 (1990).
19. L. Y. Beaulieu, T. D. Hatchard, A. Bonakdarpour, M. D. Fleischauer, and J. R. Dahn, J. Electrochem. Soc. 0013-4651 10.1149/1.1613668, 150, A1457 (2003).
20. O. K. Andersen and O. Jepsen, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.53.2571, 53, 2571 (1984).
21. M. I. Baskes, Phys. Rev. B 0163-1829 10.1103/PhysRevB.46.2727, 46, 2727 (1992).