Computer modeling of crystalline electrolytes: Lithium thiophosphates and phosphates

Journal of the Electrochemical Society

Volumn 159, Issue 5, 2012, Pages

  Lepley, N D ^a   Holzwarth, N A W ^a  

^a WAKE FOREST UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATE AGREEMENT; COMPUTER MODELING; FIRST-PRINCIPLES MODELING; FORMATION ENERGIES; ION MIGRATION; LIPON ELECTROLYTES; LOW ENERGIES; PHOSPHATE ELECTROLYTES; PREPARATION CONDITIONS; STABLE STRUCTURES; SUPERIONIC; SUPERIONIC PROPERTIES; TEMPERATURE-DEPENDENT CONDUCTIVITY; VACANCY MECHANISMS; VACANCY-INTERSTITIAL PAIRS; X-RAY AND NEUTRON DIFFRACTION;

ACTIVATION ENERGY; ELECTROLYTES; NEUTRON DIFFRACTION;

LITHIUM;

EID: 84859341697     PISSN: 00134651     EISSN: None     Source Type: Journal    
DOI: 10.1149/2.jes113225     Document Type: Article

References (39)

1. F. Mizuno, A. Hayashi, K. Tadanaga, and M. Tatsumisago, Adv. Mater., 17, 918 (2005). 10.1002/adma.200401286
2. F. Mizuno, A. Hayashi, K. Tadanaga, and M. Tatsumisago, Solid State Ionics, 177, 2721 (2006). 10.1016/j.ssi.2006.04.017
3. H. Yamane, M. Shibata, Y. Shimane, T. Junke, Y. Seino, S. Adams, K. Minami, A. Hayashi, and M. Tatsumisago, Solid State Ionics, 178, 1163 (2007). 10.1016/j.ssi.2007.05.020
4. M. Tatsumisago and A. Hayashi, Journal of Non-Crystalline Solids, 354, 1411 (2008). 10.1016/j.jnoncrysol.2006.10.091
5. K. Minami, A. Hayashi, and M. Tatsumisago, Journal of the Ceramic Society of Japan, 118, 305 (2010). 10.2109/jcersj2.118.305
6. A. Hayashi, K. Minami, and M. Tasumisago, J. Solid State Electrochem., 14, 1761 (2010). 10.1007/s10008-010-1098-5
7. Y. Onodera, K. Mori, T. Otomo, A. C. Hannon, S. Kohara, K. Itoh, M. Sugiyama, and T. Fukunaga, J. Phys. Soc. Jpn., 79, 87 (2010), suppl. A; Proc. 3rd Int. Conf. Physics of Solid State Ionics (ICPSSI-3). 10.1143/JPSJS.79SA.87
8. N. J. Dudney, Interface, 17 (3), 44 (2008).
9. N. A. W. Holzwarth, N. D. Lepley, and Y. A. Du, Journal of Power Sources, 196, 6870 (2011), http://dx.doi.org/10.1016/j.jpowsour.2010.08.042. 10.1016/j.jpowsour.2010.08.042
10. P. Hohenberg and W. Kohn, Physical Review, 136, B864 (1964). 10.1103/PhysRev.136.B864
11. W. Kohn and L. J. Sham, Physical Review, 140, A1133 (1965). 10.1103/PhysRev.140.A1133
12. D. Vanderbilt, Phys. Rev. B, 41, 7892 (1990), USPP code is available from the website http://www.physics.rutgers.edu/~dhv/uspp/. 10.1103/PhysRevB.41.7892
13. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. D. Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, J. Phys.: Condens. Matter, 21, 394402 (19pp) (2009), available from the website http://www.quantum-espresso.org. 10.1088/0953-8984/21/39/395502
14. J. P. Perdew and Y. Wang, Phys. Rev. B, 45, 13244 (1992). 10.1103/PhysRevB.45.13244
15. P. E. Blöchl, Phys. Rev. B, 50, 17953 (1994). 10.1103/PhysRevB.50. 17953
16. N. A. W. Holzwarth, A. R. Tackett, and G. E. Matthews, Computer Physics Communications, 135, 329 (2001), available from the website http://pwpaw.wfu. edu. 10.1016/S0010-4655(00)00244-7
17. X. Gonze, B. Amadon, P. M. Anglade, J. M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, P. Ghosez, M. Giantomassi, S. Goedecker, D. R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M. J. T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G. M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M. J. Verstraete, G. Zerah, and J. W. Zwanziger, Computer Physics Communications, 180, 2582 (2009), code is available at the website http://www.abinit.org. 10.1016/j.cpc.2009.07.007
18. N. D. Lepley and N. A. W. Holzwarth, Transactions of the Electrochemical Society, 35 (14), 39 (2011), http://dx.doi.org/10.1149/1.3644902.
19. OpenDX - The Open Source Software Project Based on IBMs Visualization Data Explorer - is available from the web site http://www.opendx.org.
20. A. Kokalj, Journal of Molecular Graphics and Modelling, 17, 176 (1999). 10.1016/S1093-3263(99)00028-5
21. Y. A. Du and N. A. W. Holzwarth, Phys. Rev. B, 81, 184106 (15pp) (2010), http://link.aps.org/doi/10.1103/PhysRevB.81.184106. 10.1103/PhysRevB.81.184106
22. H. J. Monkhorst and J. D. Pack, Phys. Rev. B, 13, 5188 (1976). 10.1103/PhysRevB.13.5188
23. H. Jnsson, G. Mills, and K. W. Jacobsen, in Classical and Quantum Dynamics in Condensed Phase Simulations, edited by, B. J. Berne, G. Ciccotti, and, D. F. Coker, (World Scientific, Singapore, 1998) pp. 385-404.
24. G. Henkelman, B. P. Uberuaga, and H. Jnsson, J. Chem. Phys., 113, 9901 (2000). 10.1063/1.1329672
25. G. Henkelman and H. Jnsson, J. Chem. Phys., 113, 9978 (2000). 10.1063/1.1323224
26. D. R. Lide, ed., CRC Handbook of Chemistry and Physics, 90th Edition (CRC Press, Taylor Francis Group, 2009) ISBN 13: 978-1-4200-9084-0.
27. T. Hahn, ed., International Tables for Crystallography, Volume A: Space-group symmetry, Fifth revised edition (Kluwer, 2002) ISBN 0-7923-6590-9. The symmetry labels used in this work are all based on this reference.
28. L. G. Cota and P. d. l. Mora, Acta Cryst. B, 61, 133 (2005). 10.1107/S0108768105003629
29. W. S. McDonald and D. W. J. Cruickshank, Acta Cryst., 22, 48 (1966). 10.1107/S0365110X6700009X
30. A. G. Nord, Acta Cryst. B, 32, 982 (1976). 10.1107/S0567740876004433
31. K. Homma, M. Yonemura, T. Kobayashi, M. Nago, M. Hirayama, and R. Kanno, Solid State Ionics, 182, 53 (2011). 10.1016/j.ssi.2010.10.001
32. R. Mercier, J.-P. Malugani, B. Fahyst, and G. Robert, Acta Cryst., B38, 1887 (1982). 10.1107/S0567740882007535
33. This notation differs from that presented in Ref. with the mapping that sites 1,2,3,4,5,6,7 correspond to sites A, B, E, D, C, F, G, respectively.
34. G. Makov and M. C. Payne, Phys. Rev. B, 51, 4014 (1995). 10.1103/PhysRevB.51.4014
35. R. A. Huggins, Advanced Batteries (Springer, 2009) ISBN 978-0-387-76423-8.
36. Y. A. Du and N. A. W. Holzwarth, Phys. Rev. B, 78, 174301 (2008). 10.1103/PhysRevB.78.174301
37. Y. A. Du and N. A. W. Holzwarth, Phys. Rev. B, 76, 174302/1 (2007). 10.1103/PhysRevB.76.174302
38. Y. A. Du and N. A. W. Holzwarth, Journal of the Electrochemical Society, 154, A999 (2007). 10.1149/1.2772200
39. X. Yu, J. B. Bates, J. G. E. Jellison, and F. X. Hart, Journal of the Electrochemical Society, 144, 524 (1997). 10.1149/1.1837443