Density functional theory study of the energy landscapes for the channeling of li in lifepo4

B. Tankhilsaikhan, S. Gorfman, N. Tungalag, N. Tuvjargal, J. Davaasambuu, U. Pietsch

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

By adopting the first-principles calculation based on density functional theory (DFT), the diffuse pattern of the energy landscape for a Li transfer in LiFePO4 are investigated for the three different directions. The results of the relaxed structure are compared with those of the non-relaxed structure. The energy barriers are significantly reduced and the effect of structure relaxation is most obvious for the Li displacement along the [100] direction. The energy barrier for the Li diffusion along the [010] direction is lower than the other two directions, in both calculations, which indicates that the Li diffusion in LiFePO4 is one dimensional.

Original languageEnglish
Title of host publicationAdvanced Research in Materials Science II
EditorsTegus Ojiyed, Jav Davaasambuu, Altan Bolag
PublisherTrans Tech Publications Ltd
Pages98-103
Number of pages6
ISBN (Electronic)9783035714265
DOIs
StatePublished - 2019
Event7th International Conference on Materials Science, ICMS 2018 - Erenhot, China
Duration: 20 Jun 201822 Jun 2018

Publication series

NameSolid State Phenomena
Volume288
ISSN (Print)1012-0394
ISSN (Electronic)1662-9779

Conference

Conference7th International Conference on Materials Science, ICMS 2018
Country/TerritoryChina
CityErenhot
Period20/06/1822/06/18

Keywords

  • Channel
  • Diffusion
  • Displacement
  • Energy barrier
  • Energy landscape

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