Endre søk
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
First-principles investigation of Li ion diffusion in Li2FeSiO4
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
Vise andre og tillknytning
2013 (engelsk)Inngår i: Solid State Ionics, ISSN 0167-2738, E-ISSN 1872-7689, Vol. 247, s. 8-14Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

We have studied the Li-ion migration and the electrochemical performance of Li2FeSiO4 in the monoclinic crystal structure with P2(1) 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.

sted, utgiver, år, opplag, sider
2013. Vol. 247, s. 8-14
Emneord [en]
Lithium diffusion, Batteries, DFT
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-131227DOI: 10.1016/j.ssi.2013.05.020ISI: 000324353700002Scopus ID: 2-s2.0-84879564097OAI: oai:DiVA.org:kth-131227DiVA, id: diva2:655366
Forskningsfinansiär
Swedish Research CouncilFormas
Merknad

QC 20131011

Tilgjengelig fra: 2013-10-11 Laget: 2013-10-10 Sist oppdatert: 2017-12-06bibliografisk kontrollert

Open Access i DiVA

Fulltekst mangler i DiVA

Andre lenker

Forlagets fulltekstScopus

Søk i DiVA

Av forfatter/redaktør
Araujo, Rafael B.Ahuja, Rajeev
Av organisasjonen
I samme tidsskrift
Solid State Ionics

Søk utenfor DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric

doi
urn-nbn
Totalt: 367 treff
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf