The DOI matches its Crossref record; 18 of the 18 references it cites were found in a registry or an index.
First-principles approach to chemical diffusion of lithium atoms in a graphite intercalation compound
Open accessAbstract
We evaluate mean frequencies for atomic jumps in a crystal from first principles based on transition state theory, taking lithium diffusion by the interstitial and vacancy mechanisms in ${\text{LiC}}_{6}$ as a model case. The mean jump frequencies are quantitatively evaluated from the potential barriers and the phonon frequencies for both initial and saddle-point states of the jumps under the harmonic approximation. The lattice vibrations are treated within quantum statistics, not using the conventional treatment by Vineyard corresponding to the classical limit, and the discrepancy between the two treatments is quantitatively discussed. The apparent activation energies and the vibrational prefactors of the mean jump frequencies essentially depend on temperature, unlike in the case of the classical approximation. The discrepancies of the activation energies correspond to the changes in zero-point vibrational energy at 0 K, and there remains the effect even at 1000 K. With regard to the vibrational prefactors, the classical approximation extremely overestimates the prefactors at low temperatures while the discrepancies rapidly decrease with increasing temperature, e.g., by 30% at room temperature and by 5% at 1000 K. The calculated chemical diffusion coefficients of lithium atoms by the interstitial and vacancy mechanisms are $1\ifmmode\times\else\texttimes\fi{}{10}^{\ensuremath{-}11}$ and $1\ifmmode\times\else\texttimes\fi{}{10}^{\ensuremath{-}10}\text{ }{\text{cm}}^{2}/\text{s}$, respectively.
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Cited by
Lithium Diffusion in Graphitic Carbon
Persson, K., Sethuraman, V. A., Hardwick, L. J., Hinuma, Y., Meng, Y. S., van der Ven, A., Srinivasan, V., Kostecki, R., & Ceder, G. (2010) · The Journal of Physical Chemistry Letters · doi:10.1021/jz100188d · Cited by 852
Kraft, M. A., Culver, S. P., Calderon, M., Böcher, F., Krauskopf, T., Senyshyn, A., Dietrich, C., Zevalkink, A., Janek, J., & Zeier, W. G. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.7b06327 · Cited by 760
Advances in Structure and Property Optimizations of Battery Electrode Materials
Meng, J., Guo, H., Niu, C., Zhao, Y., Xu, L., Li, Q., & Mai, L. (2017) · Joule · doi:10.1016/j.joule.2017.08.001 · Cited by 312
Xiao, B., Li, Y.-C., Yu, X.-F., & Cheng, J.-B. (2016) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.6b12727 · Cited by 258
Fujimura, K., Seko, A., Koyama, Y., Kuwabara, A., Kishida, I., Shitara, K., Fisher, C. A. J., Moriwake, H., & Tanaka, I. (2013) · Advanced Energy Materials · doi:10.1002/aenm.201300060 · Cited by 244
Self-citation
Metadata
- Authors
- Toyoura, K., Koyama, Y., Kuwabara, A., Oba, F., & Tanaka, I.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2008-12-19
- Volume
- 78
- Issue
- 21
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W1979667134
- Cited by
- 274
- References
- 18
- FWCI
- 3.29
- Type
- journal article
- Language
- en
- Open access
- green
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