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Charging/discharging mechanism in Mg3Bi2 anode for Mg-ion batteries; The role of the spin-orbit coupling

arXiv
Authors: M. Hussein N. Assadi, Christopher J. Kirkham, Ikutaro Hamada, Dorian A. H. Hanaor

Year

2022

Paper ID

59024

Status

Preprint

Abstract Read

~2 min

Abstract Words

102

Citations

N/A

Abstract

Using density functional calculations, we examine insertion/extraction of Mg ions in Mg3Bi2, an interesting Mg-ion battery anode. We found that a (1 1 0) facet is the most stable termination. Vacating a Mg2+ ion from the octahedral site is more favourable for both surface and bulk regions of the material. However, the diffusion barriers among the tetrahedral sites are around 3 times smaller than those among octahedral sites. Consequently, during the magnesiation/demagnesiation process, Mg ions first vacate the octahedral sites and then diffuse through the tetrahedral sites. The spin-orbit interaction lowers Mg's vacancy formation energy but has a minor effect on diffusion barriers.

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  • Using density functional calculations, we examine insertion/extraction of Mg ions in Mg3Bi2, an interesting Mg-ion battery anode.

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References & Citation Signals

[1] DOI https://doi.org/arXiv:2209.11513 [2] arXiv https://arxiv.org/abs/2209.11513 [3] Publisher https://arxiv.org/abs/2209.11513

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