English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

Computational modeling is vital for the fundamental understanding ofprocesses in Li-ion batteries. However, capturing nanoscopic to mesoscopicphase thermodynamics and kinetics in the solid electrode particles embedded inrealistic electrode morphologies is challenging. In particular for electrodematerials displaying a first order phase transition, such as LiFePO$_4$,graphite and spinel Li$_4$Ti$_5$O$_{12}$ (LTO), predicting the macroscopicelectrochemical behavior requires an accurate physical model. Herein, wepresent a thermodynamic phase field model for Li-ion insertion in LTO whichcaptures the performance limitations presented in literature as a function ofall relevant electrode parameters. The phase stability in the model is based onab-initio DFT calculations and the Li-ion diffusion parameters on nanoscopicNMR measurements of Li-ion mobility, resulting in a parameter free model. Thedirect comparison with prepared electrodes shows good agreement over threeorders of magnitude in the discharge current. Overpotentials associated withthe various charge transport processes, as well as the active particle fractionrelevant for local hotspots in batteries, are analyzed. It is demonstratedwhich process limits the electrode performance under a variety of realisticconditions, providing comprehensive understanding of the nanoscopic tomicroscopic properties. These results provide concrete directions towards thedesign of optimally performing LTO electrodes.

Towards optimal performance and in-depth understanding of spinel Li$_4$Ti$_5$O$_{12}$ electrodes through phase field modeling