Many-Particle Li Ion Dynamics in LiMPO₄ Olivine Phosphates (M = Mn, Fe).

ABSTRACT: 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 effi

SUBMITTER: Flack T 

PROVIDER: S-EPMC9358648 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature