Modeling Single-Crystal Battery Materials: From Fundamental Understanding to Performance Evaluation

Publication Date

1-5-2026

Document Type

Article

Publication Title

Chemical Reviews

Volume

126

Issue

1

DOI

10.1021/acs.chemrev.5c00360

First Page

80

Last Page

148

Abstract

The performance of rechargeable batteries is fundamentally influenced by the physicochemical properties and microstructural features of their key material components. Recent experimental advancements have highlighted the potential of single-crystal (SC) morphologies to address inherent limitations of polycrystalline (PC) electrodes and solid-state electrolytes, offering tunable charge transport kinetics and improved cell cycling performance. This review examines how state-of-the-art computational modeling, from atomistic and mesoscale to continuum-level approaches, including machine learning methodologies, has been utilized to investigate the critical factors governing the electrochemical behavior of SC battery materials. We explore how predictive modeling can elucidate the processing–structure–property–performance relationships of SC cathodes, anodes, and solid-state electrolytes, with a focus on unique SC characteristics such as crystallographic anisotropy, size effects, and facet-dependent properties. Additionally, we identify limitations in commonly used modeling techniques and discuss strategies to address these challenges. By integrating high-fidelity simulations with experimental insights, this review aims to outline a clear path for the rational design and optimization of SC battery components, paving the way for accelerated advancements in energy storage technologies.

Funding Number

DE-AC52-07NA27344

Funding Sponsor

Office of Energy Efficiency and Renewable Energy

Department

Chemical and Materials Engineering

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