Many-Particle Li Ion Dynamics in LiMPO4Olivine Phosphates (M = Mn, Fe)

Timothy Flack, Samuel A. Jobbins, Salah Eddine Boulfelfel, Stefano Leoni*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

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LiMPO4(M = Mn, Fe) olivine phosphates are important materials for battery applications due to their stability, safety, and reliable recharge cycle. Despite continuous experimental and computational investigations, several aspects of these materials remain challenging, including conductivity dimensionality and how it maps onto Li pathways. In this work, we use a refined version of our finite temperature molecular dynamics "shooting" approach, originally designed to enhance Li hopping probability. We perform a comparative analysis of ion mobility in both materials, focused on many-particle effects. Therein, we identify main [010] diffusion channels, as well as means of interchannel couplings, in the form of Li lateral [001] hopping, which markedly impact the overall mobility efficiency as measured by self-diffusion coefficients. This clearly supports the need of many-particle approaches for reliable mechanistic investigations and for battery materials benchmarking due to the complex nature of the diffusion and transport mechanisms.

Original languageEnglish
Article number02013
Pages (from-to)12339-12347
Number of pages9
JournalJournal of Physical Chemistry C
Issue number30
Early online date22 Jul 2022
Publication statusPublished - 4 Aug 2022
Externally publishedYes


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