This title appears in the Scientific Report :
2018
Please use the identifier:
http://hdl.handle.net/2128/18513 in citations.
Nanoscale Simulations of Li$_4$Ti$_5$O$_{12}$ Li Ion Battery Materials
Nanoscale Simulations of Li$_4$Ti$_5$O$_{12}$ Li Ion Battery Materials
The lithium ion battery anode material Lithium-Titanium-Oxide (Li$_4$Ti$_5$O$_{12}$, LTO) exhibits excellent cycling performance and unmatched rate capabilities. While the former property is well understood on the atomic scale, the latter is not yet clearly elucidated despite tremendous investigativ...
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Personal Name(s): | Heenen, H. H. |
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Scheurer, C. / Reuter, K. | |
Contributing Institute: |
John von Neumann - Institut für Computing; NIC |
Published in: |
NIC Symposium 2018 |
Imprint: |
Jülich
Forschungszentrum Jülich GmbH, Zentralbibliothek
2018
|
Physical Description: |
175 - 182 |
Conference: | NIC Symposium 2018, Jülich (Germany), 2018-02-22 - 2018-02-23 |
Document Type: |
Contribution to a book Contribution to a conference proceedings |
Research Program: |
ohne Topic |
Series Title: |
NIC Series
49 |
Link: |
OpenAccess OpenAccess |
Publikationsportal JuSER |
The lithium ion battery anode material Lithium-Titanium-Oxide (Li$_4$Ti$_5$O$_{12}$, LTO) exhibits excellent cycling performance and unmatched rate capabilities. While the former property is well understood on the atomic scale, the latter is not yet clearly elucidated despite tremendous investigative efforts. By exploring and rationalising the structural ensemble arising from the mixed Li/Ti occupancy in LTO, we obtain a deeper understanding of the atomistic interplay. Hereby we use Monte Carlo techniques based on a numerically efficient, density-functional theory validated interatomic potential. Resulting nanoscopic structures are probed for their Li ion mobility via molecular dynamics simulations. Localised diffusion as an origin for fast ion motion is found which substantiates a hypothesis for LTOs interesting intercalation behaviour. |