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Going against the Grain: Atomistic Modeling of Grain Boundaries in Solid Electrolytes for Solid-State Batteries

Lookup NU author(s): Dr James DawsonORCiD

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This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0).

Abstract

© 2023 The Author. Published by American Chemical Society.Atomistic modeling techniques, including density functional theory and molecular dynamics, play a critical role in the understanding, design, discovery, and optimization of bulk solid electrolyte materials for solid-state batteries. In contrast, despite the fact that the atomistic simulation of microstructural inhomogeneities, such as grain boundaries, can reveal essential information regarding the performance of solid electrolytes, such simulations have so far only been limited to a relatively small selection of materials. In this Perspective, the fundamental properties of grain boundaries in solid electrolytes that can be determined and manipulated through state-of-the-art atomistic modeling are illustrated through recent studies in the literature. The insights and examples presented here will inspire future computational studies of grain boundaries with the aim of overcoming their often detrimental impact on ion transport and dendrite growth inhibition in solid electrolytes.

Publication metadata

Author(s): Dawson JA

Publication type: Review

Publication status: Published

Journal: ACS Materials Au

Year: 2024

Volume: 4

Issue: 1

Pages: 1-13

Print publication date: 10/01/2024

Online publication date: 05/10/2023

Acceptance date: 21/09/2023

ISSN (electronic): 2694-2461

Publisher: American Chemical Society

URL: https://doi.org/10.1021/acsmaterialsau.3c00064

DOI: 10.1021/acsmaterialsau.3c00064

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