A chemo-mechanical grain boundary model and its application to understand the damage of Li-ion battery materials

被引:59
作者
Bai, Yang [1 ]
Zhao, Kejie [2 ]
Liu, Yao [1 ]
Stein, Peter [1 ]
Xu, Bai-Xiang [1 ]
机构
[1] TU, Mech Funct Mat Div, Dept Mat Sci, Otto Berndt Str 3, Darmstadt, Germany
[2] Purdue Univ, Sch Mech Engn, W Lafayette, IN 47907 USA
关键词
Grain boundary; Fragmentation; Ion transport; NMC particles; Crack propagation; ISOGEOMETRIC ANALYSIS; SECONDARY PARTICLES; SURFACE DEGRADATION; CATHODE; ELECTRODES; BEHAVIOR;
D O I
10.1016/j.scriptamat.2020.03.027
中图分类号
TB3 [工程材料学];
学科分类号
0805 ; 080502 ;
摘要
Although the unique mechanical and transport features of grain boundaries (GBs) in polycrystalline ion conductors have been recognized, the understanding of 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 a 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. (C) 2020 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
引用
收藏
页码:45 / 49
页数:5
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