Please use this identifier to cite or link to this item: https://doi.org/10.1149/1.3495851
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dc.titleUltrafast lithium migration by heterogeneous doping in surface modified LixFePO4
dc.contributor.authorAdams, S.
dc.contributor.authorPrasada Rao, R.
dc.contributor.authorChoo, H.
dc.date.accessioned2014-10-07T09:56:57Z
dc.date.available2014-10-07T09:56:57Z
dc.date.issued2010
dc.identifier.citationAdams, S., Prasada Rao, R., Choo, H. (2010). Ultrafast lithium migration by heterogeneous doping in surface modified LixFePO4. ECS Transactions 28 (11) : 277-285. ScholarBank@NUS Repository. https://doi.org/10.1149/1.3495851
dc.identifier.isbn9781607681878
dc.identifier.issn19385862
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/86971
dc.description.abstractMolecular dynamics (MD) simulations with a dedicated force-field in combination with our bond valence (BV) pathway analysis have been employed to reproduce and explain the experimentally observed ultrafast Li+ transport in surface modified LixFePO4-δ as a consequence of heterogeneous doping, i.e. the Li+ redistribution in the vicinity of the interface between LixFePO4 and a pyrophosphate glass surface layer. Over the usual working temperature range of LIBs Li+ ion conductivity in the surface modified Li xFePO4 phase is enhanced by 2-3 orders of magnitude, while the enhancement practically vanishes for T > 700K. Simulations for the bulk phase reproduce the experimental conductivities and the activation energy of 0.57eV (for x ≈ 1). A layer-by-layer analysis of structurally relaxed multilayer systems indicates a continuous variation of Li+ mobility with the distance from the interface and the maximum mobility close to the interface, but Li+ diffusion rate remains enhanced (compared to bulk values) even at the center of the simulated cathode material crystallites. Our BV migration pathway analysis in the dynamic local structure models shows that the ion mobility is related to the extension of unoccupied accessible pathway regions. The change in the extent of Li redistribution across the interface with the overall Li content constitutes a fast pseudo-capacitive (dis)charging contribution. ©The Electrochemical Society.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1149/1.3495851
dc.sourceScopus
dc.typeConference Paper
dc.contributor.departmentMATERIALS SCIENCE AND ENGINEERING
dc.description.doi10.1149/1.3495851
dc.description.sourcetitleECS Transactions
dc.description.volume28
dc.description.issue11
dc.description.page277-285
dc.identifier.isiut000317180000023
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