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A Chemo-Mechanical Grain Boundary Model and Its Application to Understand the Damage of Li-Ion Battery Materials

15 Pages Posted: 22 Dec 2019 First Look: Under Review

See all articles by Yang Bai

Yang Bai

Darmstadt University of Technology - Mechanics of Functional Materials Division

Kejie Zhao

Purdue University - School of Mechanical Engineering

Yao Liu

Darmstadt University of Technology - Mechanics of Functional Materials Division

Peter Stein

Darmstadt University of Technology - Institute of Materials Science

Bai-Xiang Xu

Darmstadt University of Technology - Mechanics of Functional Materials Division

Abstract

Although the unique mechanical and transport features of grain boundary (GB) in polycrystalline ion conductors have been recognized, the study on the chemo-mechanical interplay and its impact is insufficient. We present a coupled GB model, which includes both the damage-dependent across-grain transport and the mechanical cohesive zone law. 3D simulations on LiNixMnyCozO2 demonstrate that the chemical process and the mechanical degradation go hand-in-hand: the enhanced intergranular chemical inhomogeneity challenges the GB mechanical strength, while the GB damage influences or even blocks the across grain transport. Results explain well the experimentally observed features including chemical hot spots and surface layer delamination.

Keywords: grain boundary, fragmentation, ion transport, NMC particles, crack propagation

Suggested Citation

Bai, Yang and Zhao, Kejie and Liu, Yao and Stein, Peter and Xu, Bai-Xiang, A Chemo-Mechanical Grain Boundary Model and Its Application to Understand the Damage of Li-Ion Battery Materials. Available at SSRN: https://ssrn.com/abstract=3507461

Yang Bai

Darmstadt University of Technology - Mechanics of Functional Materials Division

Germany

Kejie Zhao

Purdue University - School of Mechanical Engineering

United States

Yao Liu

Darmstadt University of Technology - Mechanics of Functional Materials Division

Germany

Peter Stein

Darmstadt University of Technology - Institute of Materials Science

Universitaets- und Landesbibliothek Darmstadt
Magdalenenstrasse 8
Darmstadt, Hesse D-64289
Germany

Bai-Xiang Xu (Contact Author)

Darmstadt University of Technology - Mechanics of Functional Materials Division ( email )

Germany

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