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

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dc.contributor.author Su, Dawei en_US
dc.contributor.author Ahn, Hyojun en_US
dc.contributor.author Wang, Guoxiu en_US
dc.contributor.editor en_US
dc.date.accessioned 2012-02-02T04:59:21Z
dc.date.available 2012-02-02T04:59:21Z
dc.date.issued 2011 en_US
dc.identifier 2010005586 en_US
dc.identifier.citation Su Dawei, Ahn Hyojun, and Wang Guoxiu 2011, 'Ab initio calculations on Li-ion migration in Li2FeSiO4 cathode material with a P21 symmetry structure', American Institute of Physics, vol. 99, no. 14, pp. 1-3. en_US
dc.identifier.issn 0003-6951 en_US
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. en_US
dc.language en_US
dc.publisher American Institute of Physics en_US
dc.title Ab initio calculations on Li-ion migration in Li2FeSiO4 cathode material with a P21 symmetry structure en_US
dc.parent Applied Physics Letters en_US
dc.journal.volume 99 en_US
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 029900 en_US
dc.personcode 113430 en_US
dc.personcode 0000070906 en_US
dc.personcode 109499 en_US
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 en_US
dc.staffid en_US
dc.staffid 109499 en_US


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