Density Functional Theory Study of the Energy Landscapes for the Channeling of Li in LiFePO₄

Abstract:

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

• Periodical: Solid State Phenomena (Volume 288)
• Pages: 98-103
• DOI: https://doi.org/10.4028/www.scientific.net/SSP.288.98
• Online since: March 2019
• Authors: Batsaikhan Tankhilsaikhan*, Semen Gorfman, Naran Tungalag, Norovsambuu Tuvjargal, Jav Davaasambuu, Ullrich Pietsch
• Keywords: Channel, Diffusion, Displacement, Energy Barrier, Energy Landscape

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