First-principles investigation of Li ion diffusion in Li2FeSiO4

Detalhes bibliográficos
Autor(a) principal: Araujo, Rafael B.
Data de Publicação: 2013
Outros Autores: Scheicher, Ralph H., Almeida, J. Souza de, Silva, A. Ferreira da, Ahuja, Rajeev
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFBA
Texto Completo: http://repositorio.ufba.br/ri/handle/ri/15871
Resumo: Texto completo: acesso restrito. p. 8–14
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spelling Araujo, Rafael B.Scheicher, Ralph H.Almeida, J. Souza deSilva, A. Ferreira daAhuja, RajeevAraujo, Rafael B.Scheicher, Ralph H.Almeida, J. Souza deSilva, A. Ferreira daAhuja, Rajeev2014-09-09T14:34:45Z20130167-2738http://repositorio.ufba.br/ri/handle/ri/15871v. 247–248Texto completo: acesso restrito. p. 8–14We have studied the Li-ion migration and the electrochemical performance of Li2FeSiO4 in the monoclinic crystal structure with P21 symmetry and the related delithiated system LiFeSiO4. For this purpose, the framework of the density functional theory within the generalized gradient approximation in conjunction with the climbing image nudged elastic band method was used. Addition of the Hubbard term was also considered in the Kohn–Sham Hamiltonian to better model the d electrons of the metal ions in this material. The calculated activation energies for Li ion migration are found to decrease by around 20% with the Hubbard term inclusion in the chosen diffusion pathways of Li2FeSiO4. Regarding the delithiated structure, the activation energies were found to be sensitive to the Hubbard term addition, however no general behavior such as in the lithiated structure was found. Furthermore, the diffusion coefficients were calculated considering temperatures of 300 K, 500 K, and 700 K.Submitted by Suelen Reis (suziy.ellen@gmail.com) on 2014-05-20T11:35:48Z No. of bitstreams: 1 1-s2.0-S0167273813002853-main.pdf: 821932 bytes, checksum: 91bd83afd02b63872f0477ab20b7d1f9 (MD5)Approved for entry into archive by Rodrigo Meirelles (rodrigomei@ufba.br) on 2014-09-09T14:34:45Z (GMT) No. of bitstreams: 1 1-s2.0-S0167273813002853-main.pdf: 821932 bytes, checksum: 91bd83afd02b63872f0477ab20b7d1f9 (MD5)Made available in DSpace on 2014-09-09T14:34:45Z (GMT). No. of bitstreams: 1 1-s2.0-S0167273813002853-main.pdf: 821932 bytes, checksum: 91bd83afd02b63872f0477ab20b7d1f9 (MD5) Previous issue date: 2013http://dx.doi.org/10.1016/j.ssi.2013.05.020reponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBALithium diffusionBatteriesDFTFirst-principles investigation of Li ion diffusion in Li2FeSiO4Solid State Ionicsinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10000-01-01info:eu-repo/semantics/openAccessengORIGINAL1-s2.0-S0167273813002853-main.pdf1-s2.0-S0167273813002853-main.pdfapplication/pdf821932https://repositorio.ufba.br/bitstream/ri/15871/1/1-s2.0-S0167273813002853-main.pdf91bd83afd02b63872f0477ab20b7d1f9MD51LICENSElicense.txtlicense.txttext/plain1345https://repositorio.ufba.br/bitstream/ri/15871/2/license.txt0d4b811ef71182510d2015daa7c8a900MD52TEXT1-s2.0-S0167273813002853-main.pdf.txt1-s2.0-S0167273813002853-main.pdf.txtExtracted texttext/plain35907https://repositorio.ufba.br/bitstream/ri/15871/3/1-s2.0-S0167273813002853-main.pdf.txt5072d74002b2f6a8adf8f706d54a9e23MD53ri/158712022-07-05 14:03:49.151oai:repositorio.ufba.br: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Repositório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestopendoar:19322022-07-05T17:03:49Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false
dc.title.pt_BR.fl_str_mv First-principles investigation of Li ion diffusion in Li2FeSiO4
dc.title.alternative.pt_BR.fl_str_mv Solid State Ionics
title First-principles investigation of Li ion diffusion in Li2FeSiO4
spellingShingle First-principles investigation of Li ion diffusion in Li2FeSiO4
Araujo, Rafael B.
Lithium diffusion
Batteries
DFT
title_short First-principles investigation of Li ion diffusion in Li2FeSiO4
title_full First-principles investigation of Li ion diffusion in Li2FeSiO4
title_fullStr First-principles investigation of Li ion diffusion in Li2FeSiO4
title_full_unstemmed First-principles investigation of Li ion diffusion in Li2FeSiO4
title_sort First-principles investigation of Li ion diffusion in Li2FeSiO4
author Araujo, Rafael B.
author_facet Araujo, Rafael B.
Scheicher, Ralph H.
Almeida, J. Souza de
Silva, A. Ferreira da
Ahuja, Rajeev
author_role author
author2 Scheicher, Ralph H.
Almeida, J. Souza de
Silva, A. Ferreira da
Ahuja, Rajeev
author2_role author
author
author
author
dc.contributor.author.fl_str_mv Araujo, Rafael B.
Scheicher, Ralph H.
Almeida, J. Souza de
Silva, A. Ferreira da
Ahuja, Rajeev
Araujo, Rafael B.
Scheicher, Ralph H.
Almeida, J. Souza de
Silva, A. Ferreira da
Ahuja, Rajeev
dc.subject.por.fl_str_mv Lithium diffusion
Batteries
DFT
topic Lithium diffusion
Batteries
DFT
description Texto completo: acesso restrito. p. 8–14
publishDate 2013
dc.date.issued.fl_str_mv 2013
dc.date.accessioned.fl_str_mv 2014-09-09T14:34:45Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://repositorio.ufba.br/ri/handle/ri/15871
dc.identifier.issn.none.fl_str_mv 0167-2738
dc.identifier.number.pt_BR.fl_str_mv v. 247–248
identifier_str_mv 0167-2738
v. 247–248
url http://repositorio.ufba.br/ri/handle/ri/15871
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.source.pt_BR.fl_str_mv http://dx.doi.org/10.1016/j.ssi.2013.05.020
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFBA
instname:Universidade Federal da Bahia (UFBA)
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instacron_str UFBA
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reponame_str Repositório Institucional da UFBA
collection Repositório Institucional da UFBA
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