Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.ssi.2010.09.011
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dc.titleSimulated defect and interface engineering for high power Li electrode materials
dc.contributor.authorAdams, S.
dc.contributor.authorPrasada Rao, R.
dc.date.accessioned2014-10-07T09:53:51Z
dc.date.available2014-10-07T09:53:51Z
dc.date.issued2011-03-03
dc.identifier.citationAdams, S., Prasada Rao, R. (2011-03-03). Simulated defect and interface engineering for high power Li electrode materials. Solid State Ionics 184 (1) : 57-61. ScholarBank@NUS Repository. https://doi.org/10.1016/j.ssi.2010.09.011
dc.identifier.issn01672738
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/86706
dc.description.abstractCorrelations between the ionic conductivity and antisite disorder in low cost cathode materials (1D Li+ conducting LiFePO4 and quasi-1D LiFeSO4F) and the origin of the experimentally observed drastic conductivity enhancement in nanoscale heterostructures Li xFePO4:Li4P2O7 are explored by molecular dynamics (MD) simulations with a novel bond valence (BV) based force-field. Compared to bulk values, ionic conductivity in surface-modified LixFePO4 is enhanced by up to 3 orders of magnitude. Details of dynamic ion transport pathways are extracted by our BV transport pathway analysis applied to MD simulation trajectories. Besides heterogeneous doping by the redistribution of mobile ions across the interface, ion mobility varies as quantified via the extension of unoccupied accessible pathway regions. A layer-by-layer analysis indicates a maximum mobility close to the interface, but Li+ mobility remains enhanced even at the center of the simulated nanocrystals. Li+ diffusion in LiFeSO4F exhibits a pronounced anisotropy with a "superionic" zig-zag pathway parallel to [111] involving partially occupied Li sites. A notable long range ion diffusion rate can be maintained in macroscopic LiFeSO4F crystals due to the moderate activation energy for migration perpendicular to the channels. © 2010 Elsevier B.V. All rights reserved.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1016/j.ssi.2010.09.011
dc.sourceScopus
dc.subjectBond valence analysis
dc.subjectHeterogeneous doping
dc.subjectLiFePO4
dc.subjectLiFeSO4F
dc.subjectMolecular dynamics simulation
dc.typeArticle
dc.contributor.departmentMATERIALS SCIENCE AND ENGINEERING
dc.description.doi10.1016/j.ssi.2010.09.011
dc.description.sourcetitleSolid State Ionics
dc.description.volume184
dc.description.issue1
dc.description.page57-61
dc.description.codenSSIOD
dc.identifier.isiut000289177500015
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