Ab initio calculations on Li-ion migration in Li<inf>2</inf>FeSiO <inf>4</inf> cathode material with a P2<inf>1</inf> symmetry structure

Su, D; Ahn, H; Wang, G

Ab initio calculations on Li-ion migration in Li<inf>2</inf>FeSiO <inf>4</inf> cathode material with a P2<inf>1</inf> symmetry structure

Su, D

Ahn, H Wang, G

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Publication Type:: Journal Article
Citation:: Applied Physics Letters, 2011, 99 (14)
Issue Date:: 2011-10-03

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Field	Value	Language
dc.contributor.author	Su, D https://orcid.org/0000-0002-3972-8205	en_US
dc.contributor.author	Ahn, H	en_US
dc.contributor.author	Wang, G https://orcid.org/0000-0003-4295-8578	en_US
dc.date.issued	2011-10-03	en_US
dc.identifier.citation	Applied Physics Letters, 2011, 99 (14)	en_US
dc.identifier.issn	0003-6951	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 Li 2FeSiO4 with the P21 symmetry is an ionic conductor for Li ions with two-dimensional diffusion. © 2011 American Institute of Physics.	en_US
dc.relation.ispartof	Applied Physics Letters	en_US
dc.relation.isbasedon	10.1063/1.3645617	en_US
dc.subject.classification	Applied Physics	en_US
dc.title	Ab initio calculations on Li-ion migration in Li<inf>2</inf>FeSiO <inf>4</inf> cathode material with a P2<inf>1</inf> symmetry structure	en_US
dc.type	Journal Article
utslib.citation.volume	14	en_US
utslib.citation.volume	99	en_US
utslib.for	0299 Other Physical Sciences	en_US
utslib.for	02 Physical Sciences	en_US
utslib.for	09 Engineering	en_US
utslib.for	10 Technology	en_US
pubs.embargo.period	Not known	en_US
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 Mathematical and Physical Sciences
pubs.organisational-group	/University of Technology Sydney/Strength - CCET - Centre for Clean Energy Technology
utslib.copyright.status	closed_access
pubs.issue	14	en_US
pubs.publication-status	Published	en_US
pubs.volume	99	en_US

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 Li 2FeSiO4 with the P21 symmetry is an ionic conductor for Li ions with two-dimensional diffusion. © 2011 American Institute of Physics.

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http://hdl.handle.net/10453/14591