Mechanistic understanding of intergranular cracking in NCM cathode material: mesoscale simulation with three-dimensional microstructure

材料科学 晶间腐蚀 微观结构 开裂 脆性 复合材料 阴极 缩进 极限抗拉强度 粘附 化学 物理化学
作者
Kyoungmin Min,Eunseog Cho
出处
期刊:Physical Chemistry Chemical Physics [Royal Society of Chemistry]
卷期号:20 (42): 27115-27124 被引量:14
标识
DOI:10.1039/c8cp04927k
摘要

Intergranular cracking in the agglomerated form of secondary particles has been regarded as a major cause for mechanical degradation in layered oxide cathode materials for Li-ion batteries, but its detailed mechanistic origin linked to the mechanical properties of these materials is still unknown. In this study, a mesoscale simulation based on the description of the interaction between primary particles is established by combining the model of the shifted-force Lennard-Jones potential and granular Hertzian model to construct the microstructure of secondary particles of cathode materials. The optimized parameters for each model are developed to compute the mechanical properties based on the response from nano-indentation and uniaxial tensile tests. Furthermore, the adhesion between the primary particles is modified to examine their sensitivity to different modes of deformations. The results show that under tension, an increase in adhesion can significantly strengthen the structure along with increase in brittleness, whereas the response from the localized compression (nano-indentation) is shown to be much less sensitive. In addition, the structural changes during repeated volume expansion/contraction induced from electrochemical cycling are investigated. The results indicate that enhancing particle adhesion can prevent the propagation of intergranular cracking.
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