Abstract
Changes in 119Sn and 121Sb Mössbauer spectra due to lithium insertion in tin and antimony based anode materials for lithium-ion batteries are analysed. Due to the complexity of the spectra linear augmented plane wave calculations of the electronic density were used to evaluate the electron density and the electric field gradients at the nucleus. The 119Sn Mössbauer spectrum of SnO + 3.5 Li was evaluated from the theoretical spectra of the Li—Sn alloys. The observed good agreement between experimental and ab initio spectra is consistent with the reversible lithium insertion mechanism based on the formation of Li—Sn alloys. The analysis of the 121 Sb Mössbauer spectra for Li insertion into CoSb3 is somewhat more complex but calculations of the Mössbauer parameters clearly indicate the existence of Li3Sb at the end of the first discharge.
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References
Idota, Y., Kubota, T., Matsufuji, A., Maekawa, Y. and Miyasaka, T., Science 276 (1997), 1395.
Courtney, I. A. and Dahn, J. R., J. Electrochem. Soc. 144 (1997), 2045.
Chouvin, J., Branci, C., Sarradin, J., Olivier-Fourcade, J., Jumas, J. C., Simon, D. and Biensan, Ph., J. Power Sources 81–82 (1999), 277.
Alcantara, R., Fernandez-Madrigal, F. J., Lavela, P., Tirado, J. L., Jumas, J.C. and Olivier Fourcade, J., J. Matter. Chem. 9 (1999), 2517.
Fernandez-Madrigal, E J., Lavela, P., Perrez-Vicente, C. and Tirado, J. L., J. Electroanal. Chem. 501 (2001), 205.
Vaughey, J. T., Johnson, C. S., Kropf, A. J., Benedek, R., Thackeray, M. M., Tostmann, H., Sarakonsri, T., Hackney, S., Fransson, L., Edström, K. and Thomas, J. O., J. Power Sources 97 (2001), 194.
Tarascon, J. M., Morcrette, M., Dupont, L., Chabre, Y., Payen, C., Larcher, D. and Pralong, V., J. Electrochem. Soc. 150 (2003), 732.
Lippens, P. E., Olivier-Fourcade, J. and Jumas, J. C., Hyp. Interact. 126 (2000), 137.
Lippens, P. E., Olivier-Fourcade, J. and Jumas, J. C., Hyp. Interact. 141/142 (2002), 303.
Blaha, P., Schwarz, K. and Herzig, P., Phys. Rev. Lett. 54 (1985), 1192.
Blaha, P., Schwarz, K. and Luitz, J., WIEN97, Vienna University of Technology, 1997 [improved and updated Unix version of the original copyright WIEN code, which was published by Blaha, P., Schwarz, K., Sorantin, P. and Trickey, S. B., Comput. Phys. Commun. 59 (1990), 399].
Hohenberg, P. and Kohn, W., Phys. Rev. 136 (1964), B864;
Kohn, W. and Sham, L. J., Phys. Rev. 140 (1965), A1133.
Perdew, J. P., Burke, S. and Ernzerhof, M., Phys. Rev. Lett. 77 (1996), 3865.
Müller, W. and Schäfer, H., Z. Naturforsch 28b (1973), 246.
Müller, W., Z. Naturforsch 29b (1974), 304.
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© 2004 Springer Science+Business Media Dordrecht
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Lippens, P.E., Jumas, JC., Olivier-Fourcade, J. (2004). First Principles Calculations of Mössbauer Spectra of Intermetallic Anodes for Lithium-Ion Batteries. In: Elzain, M.E., Yousif, A.A., al Rawas, A.D., Gismelseed, A.M. (eds) ICAME 2003. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-2852-6_50
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DOI: https://doi.org/10.1007/978-1-4020-2852-6_50
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