化学机械耦合硅电池颗粒大变形 SEI 不同弹性应变定义的比较

R. Schoof , G.F. Castelli , W. Dörfler
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引用次数: 0

摘要

非晶硅是下一代锂离子电池极具潜力的负极材料。由于在循环过程中反复发生断裂和愈合,硅颗粒的大体积变化会对周围的固体电解质相(SEI)产生关键影响。基于热力学一致的化学-弹性-塑性连续模型,我们研究了颗粒内部和 SEI 的应力发展。以带有 SEI 的颗粒为例,我们在非线性偏微分方程系统中应用了高阶有限元法和变步变阶时间积分方案。从单个硅粒子的设置开始,在第一步中加入周围的 SEI,并采用通常使用的弹性格林-斯特-维南(GSV)应变定义来进行纯弹性变形。对于这种类型的变形,弹性应变的定义对于获得合理的模拟结果至关重要。如果使用弹性 GSV 应变,模拟就会中止。我们使用对数 Hencky 应变的定义来克服模拟失败。然而,粒子在粒子域中仍然不受弹性应变定义的影响。与 GSV 相比,使用 Hencky 应变的塑性变形更容易考虑。对于塑性 SEI 变形,新引入了与速率无关的塑性变形和与速率有关的塑性变形,并以径向对称粒子为例,对三个半周期进行了数值比较。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Comparison of different elastic strain definitions for largely deformed SEI of chemo-mechanically coupled silicon battery particles

Amorphous silicon is a highly promising anode material for next-generation lithium-ion batteries. Large volume changes of the silicon particle have a critical effect on the surrounding solid-electrolyte interphase (SEI) due to repeated fracture and healing during cycling. Based on a thermodynamically consistent chemo-elasto-plastic continuum model we investigate the stress development inside the particle and the SEI. Using the example of a particle with SEI, we apply a higher order finite element method together with a variable-step, variable-order time integration scheme on a nonlinear system of partial differential equations. Starting from a single silicon particle setting, the surrounding SEI is added in a first step with the typically used elastic Green–St-Venant (GSV) strain definition for a purely elastic deformation. For this type of deformation, the definition of the elastic strain is crucial to get reasonable simulation results. In case of the elastic GSV strain, the simulation aborts. We overcome the simulation failure by using the definition of the logarithmic Hencky strain. However, the particle remains unaffected by the elastic strain definitions in the particle domain. Compared to GSV, plastic deformation with the Hencky strain is straightforward to take into account. For the plastic SEI deformation, a rate-independent and a rate-dependent plastic deformation are newly introduced and numerically compared for three half cycles for the example of a radial symmetric particle.

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