DOI: 10.1063/1.1644320. The effect of mixed Mn valences on Li migration in LiMn2O4 spinel: A molecular dynamics study

The effect of mixed Mn valences on Li migration in LiMn2O4 spinel: A molecular dynamics study

10.1063/1.1644320

Crossref journal-article

AIP Publishing

Applied Physics Letters (317)

Abstract

Previous molecular dynamics (MD) simulations have shown that, with good choice of potential shapes and parameters, the structure and properties of stoichiometric LiMn2O4 can be reproduced to good accuracy. In particular, the experimentally observed self-diffusion of Li ions was shown to occur only for a discrete, mixed Mn valence model. Here, those MD studies have been extended, demonstrating that periodically switching the Mn valence states, reflecting an electron hopping model, greatly facilitates the Li ion self-diffusion. The interaction is mediated by the O atoms, which coordinate both cations and temporarily adopt local distortions based on the three coordinating Mn valences. Although the O atoms continue to vibrate harmonically about a displaced mean, permitting the Li atoms to migrate, the time and spatial average remains that of the ideal spinel with distributed Li.

Bibliography

Tateishi, K., du Boulay, D., & Ishizawa, N. (2004). The effect of mixed Mn valences on Li migration in LiMn2O4 spinel: A molecular dynamics study. Applied Physics Letters, 84(4), 529â531.

Authors 3

Kenji Tateishi (first)
Douglas du Boulay (additional)
Nobuo Ishizawa (additional)

References 19 Referenced 29

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10.1149/1.1390716 / Electrochem. Solid-State Lett. (1999)
10.1006/jssc.1997.7366 / J. Solid State Chem. (1997)
10.1016/S0167-2738(98)00073-3 / Solid State Ionics (1998)
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{'key': '2024020402165360700_r6', 'first-page': '941', 'volume': '209', 'year': '1994', 'journal-title': 'Z. Kristallogr.'} / Z. Kristallogr. (1994)
10.1103/PhysRevLett.81.4660 / Phys. Rev. Lett. (1998)
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Dates

Type	When
Created	21 years, 7 months ago (Jan. 24, 2004, 11:12 p.m.)
Deposited	1 year, 6 months ago (Feb. 3, 2024, 9:17 p.m.)
Indexed	3 months, 3 weeks ago (May 8, 2025, 3:22 a.m.)
Issued	21 years, 7 months ago (Jan. 26, 2004)
Published	21 years, 7 months ago (Jan. 26, 2004)
Published Print	21 years, 7 months ago (Jan. 26, 2004)

Funders 0

None

BibTeX

@article{Tateishi_2004, title={The effect of mixed Mn valences on Li migration in LiMn2O4 spinel: A molecular dynamics study}, volume={84}, ISSN={1077-3118}, url={http://dx.doi.org/10.1063/1.1644320}, DOI={10.1063/1.1644320}, number={4}, journal={Applied Physics Letters}, publisher={AIP Publishing}, author={Tateishi, Kenji and du Boulay, Douglas and Ishizawa, Nobuo}, year={2004}, month=jan, pages={529–531} }

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