二维化学机械模拟中被 SEI 覆盖的椭圆形硅纳米线

Raphael Schoof, Lukas Köbbing, Arnulf Latz, Birger Horstmann, Willy Dörfler
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引用次数: 0

摘要

要改进下一代锂离子电池,就必须了解硅阳极与其周围固态电解质相(SEI)之间的机械相互作用。我们采用高阶有限元法,结合变步变阶时间积分方案,通过热力学一致的化学机械连续反演,对带有 SEI 的二维椭圆硅纳米线进行建模和模拟。考虑到三个半周期的软粘弹性 SEI,我们发现在小半轴处硅纳米线表面的应力最大,从而导致浓度异常。这种异常是由纳米线本身的形状而不是 SEI 引起的。同样,对于 SEI 的切向应力,最大的应力幅度也在这一点上,这可能会导致 SEI 断裂。然而,对于坚硬的 SEI,纳米线内部最大的应力幅度出现在主要半轴处,导致该区域的浓度分布减少。SEI 的最大切向应力仍位于小半轴。总之,我们证明了在硅阳极模拟中考虑阳极和 SEI 力学的重要性,并鼓励进一步改进数值和模型。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Elliptical Silicon Nanowire Covered by the SEI in a 2D Chemo-Mechanical Simulation
Understanding the mechanical interplay between silicon anodes and their surrounding solid-electrolyte interphase (SEI) is essential to improve the next generation of lithium-ion batteries. We model and simulate a 2D elliptical silicon nanowire with SEI via a thermodynamically consistent chemo-mechanical continuum ansatz using a higher order finite element method in combination with a variable-step, variable-order time integration scheme. Considering a soft viscoplastic SEI for three half cycles, we see at the minor half-axis the largest stress magnitude at the silicon nanowire surface, leading to a concentration anomaly. This anomaly is caused by the shape of the nanowire itself and not by the SEI. Also for the tangential stress of the SEI, the largest stress magnitudes are at this point, which can lead to SEI fracture. However, for a stiff SEI, the largest stress magnitude inside the nanowire occurs at the major half-axis, causing a reduced concentration distribution in this area. The largest tangential stress of the SEI is still at the minor half-axis. In total, we demonstrate the importance of considering the mechanics of the anode and SEI in silicon anode simulations and encourage further numerical and model improvements.
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