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

doi:10.4028/www.scientific.net/SSP.288.98

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

^*Corresponding author for this work

Department of Materials Science and Engineering

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

1 Scopus citations

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 language	English
Title of host publication	Advanced Research in Materials Science II
Editors	Tegus Ojiyed, Jav Davaasambuu, Altan Bolag
Publisher	Trans Tech Publications Ltd
Pages	98-103
Number of pages	6
ISBN (Electronic)	9783035714265
DOIs	https://doi.org/10.4028/www.scientific.net/SSP.288.98
State	Published - 2019
Event	7th International Conference on Materials Science, ICMS 2018 - Erenhot, China Duration: 20 Jun 2018 → 22 Jun 2018

Publication series

Name	Solid State Phenomena
Volume	288
ISSN (Print)	1012-0394
ISSN (Electronic)	1662-9779

Conference

Conference	7th International Conference on Materials Science, ICMS 2018
Country/Territory	China
City	Erenhot
Period	20/06/18 → 22/06/18

Funding

Funders	Funder number
Asia Research Center	P2017_1303
National University of Mongolia	P2017_2407

Keywords

Channel
Diffusion
Displacement
Energy barrier
Energy landscape

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.4028/www.scientific.net/SSP.288.98

Cite this

Tankhilsaikhan, B., Gorfman, S., Tungalag, N., Tuvjargal, N., Davaasambuu, J., & Pietsch, U. (2019). Density functional theory study of the energy landscapes for the channeling of li in lifepo₄. In T. Ojiyed, J. Davaasambuu, & A. Bolag (Eds.), Advanced Research in Materials Science II (pp. 98-103). (Solid State Phenomena; Vol. 288). Trans Tech Publications Ltd. https://doi.org/10.4028/www.scientific.net/SSP.288.98

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Tankhilsaikhan, B, Gorfman, S, Tungalag, N, Tuvjargal, N, Davaasambuu, J & Pietsch, U 2019, Density functional theory study of the energy landscapes for the channeling of li in lifepo₄. in T Ojiyed, J Davaasambuu & A Bolag (eds), Advanced Research in Materials Science II. Solid State Phenomena, vol. 288, Trans Tech Publications Ltd, pp. 98-103, 7th International Conference on Materials Science, ICMS 2018, Erenhot, China, 20/06/18. https://doi.org/10.4028/www.scientific.net/SSP.288.98

Density functional theory study of the energy landscapes for the channeling of li in lifepo₄. / Tankhilsaikhan, B.; Gorfman, S.; Tungalag, N. et al.
Advanced Research in Materials Science II. ed. / Tegus Ojiyed; Jav Davaasambuu; Altan Bolag. Trans Tech Publications Ltd, 2019. p. 98-103 (Solid State Phenomena; Vol. 288).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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AB - 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.

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Tankhilsaikhan B, Gorfman S, Tungalag N, Tuvjargal N, Davaasambuu J, Pietsch U. Density functional theory study of the energy landscapes for the channeling of li in lifepo₄. In Ojiyed T, Davaasambuu J, Bolag A, editors, Advanced Research in Materials Science II. Trans Tech Publications Ltd. 2019. p. 98-103. (Solid State Phenomena). doi: 10.4028/www.scientific.net/SSP.288.98