Ab initio calculations on Li-ion migration in Li2FeSiO4 cathode material with a P21 symmetry structure

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dc.contributor.author Su, D
dc.contributor.author Ahn, H
dc.contributor.author Wang, G
dc.date.accessioned 2012-02-02T04:59:21Z
dc.date.issued 2011-01
dc.identifier.citation Applied Physics Letters, 2011, 99 (14), pp. 1 - 3
dc.identifier.issn 0003-6951
dc.identifier.other C1 en_US
dc.identifier.uri http://hdl.handle.net/10453/14591
dc.description.abstract We have systematically investigated the diffusion mechanism of Li ions in Li2FeSiO4 and its delithiated product LiFeSiO4 based on the P21 symmetry using the first principle method. Calculations on the energy barriers for possible spatial hopping pathways predicted that the activation barriers along the [101] direction and Li ion layer in the ac plane are relatively low, which can ensure the facile lithium diffusion along those directions. The results indicate that Li2FeSiO4 with the P21 symmetry is an ionic conductor for Li ions with two-dimensional diffusion.
dc.publisher American Institute of Physics
dc.relation.isbasedon 10.1063/1.3645617
dc.title Ab initio calculations on Li-ion migration in Li2FeSiO4 cathode material with a P21 symmetry structure
dc.type Journal Article
dc.parent Applied Physics Letters
dc.journal.volume 14
dc.journal.volume 99
dc.journal.number 14 en_US
dc.publocation Melville, USA en_US
dc.identifier.startpage 1 en_US
dc.identifier.endpage 3 en_US
dc.cauo.name SCI.Faculty of Science en_US
dc.conference Verified OK en_US
dc.for 0299 Other Physical Sciences
dc.personcode 109499
dc.personcode 113430
dc.percentage 100 en_US
dc.classification.name Other Physical Sciences en_US
dc.classification.type FOR-08 en_US
dc.edition en_US
dc.custom en_US
dc.date.activity en_US
dc.location.activity en_US
dc.description.keywords ab initio calculations, diffusion, electrochemical electrodes, iron compounds, lithium compounds
pubs.embargo.period Not known
pubs.organisational-group /University of Technology Sydney
pubs.organisational-group /University of Technology Sydney/Faculty of Science
pubs.organisational-group /University of Technology Sydney/Faculty of Science/School of Chemistry and Forensic Science
pubs.organisational-group /University of Technology Sydney/Strength - Materials and Technology for Energy Efficiency
utslib.copyright.status Closed Access
utslib.copyright.date 2015-04-15 12:17:09.805752+10
pubs.consider-herdc true
utslib.collection.history Closed (ID: 3)


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