Many-particle Li Ion dynamics in LiMPO4 olivine phosphates (M = Mn, Fe)

Flack, Timothy, Jobbins, Samuel A., Boulfelfel, Salah Eddine and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2022. Many-particle Li Ion dynamics in LiMPO4 olivine phosphates (M = Mn, Fe). Journal of Physical Chemistry C 126 (30) , pp. 12339-12347. 10.1021/acs.jpcc.2c02013

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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 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.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Advanced Research Computing @ Cardiff (ARCCA) Chemistry
Publisher:	American Chemical Society
ISSN:	1932-7447
Funders:	EPSRC
Date of First Compliant Deposit:	5 August 2022
Date of Acceptance:	13 July 2022
Last Modified:	02 Aug 2024 09:10
URI:	https://orca.cardiff.ac.uk/id/eprint/151729

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