Modeling of Chemo-Mechanical Multi-Particle Interactions in Composite Electrodes for Liquid and Solid-State Li-Ion Batteries
Modeling of Chemo-Mechanical Multi-Particle Interactions in Composite Electrodes for Liquid and Solid-State Li-Ion Batteries
复制标题
液态和固态锂离子电池复合电极中化学-机械多粒子相互作用模型
DOI：
10.1149/1945-7111/abe8ea
复制
发表时间：
2021-03-01
影响因子：
3.9
通讯作者：
Di Leo, Claudio V.
中科院分区：
文献类型：
--
作者：
Bistri, Donald;Di Leo, Claudio V.
电池电极中活性粒子之间的化学机械相互作用的建模仍然是一个很大程度上未经探索的研究途径。特别重要的是对在恒电流充电条件下活性颗粒表面可能变化的局部电流密度进行建模。这些取决于局部应力耦合电化学势，也可能受到机械退化的影响。在这项工作中，我们制定并以数值方式实现了一个本构框架，该框架捕获了电极微结构中复杂的化学机械多粒子相互作用，包括机械降解的可能性。开发了一种新型化学机械表面元件来捕获局部非线性反应动力学和机械降解的并发潜力。我们专门使用所提出的元素来模拟工程相关的两个电极设计的电化学行为。首先，我们对传统液态锂离子电池电极进行建模，重点关注化学相互作用。其次，我们模拟了下一代全固态复合阴极，其中机械相互作用尤为重要。在对这些电极进行建模时，我们演示了如何使用所提出的模拟功能来确定优化的电化学和机械性能以及电极微观结构的布局，重点是最大限度地减少机械退化并提高电化学性能。
Modeling of the chemo-mechanical interactions between active particles in battery electrodes remains a largely unexplored research avenue. Of particular importance is modeling the local current densities which may vary across the surface of active particles under galvanostatic charging conditions. These depend on the local, stress-coupled electrochemical potential and may also be affected by mechanical degradation. In this work, we formulate and numerically implement a constitutive framework, which captures the complex chemo-mechanical multi-particle interactions in electrode microstructures, including the potential for mechanical degradation. A novel chemo-mechanical surface element is developed to capture the local non-linear reaction kinetics and concurrent potential for mechanical degradation. We specialize the proposed element to model the electrochemical behavior of two electrode designs of engineering relevance. First, we model a traditional liquid Li-ion battery electrode with a focus on chemical interactions. Second, we model a next generation all-solid-state composite cathode where mechanical interactions are particularly important. In modeling these electrodes, we demonstrate the manner in which the proposed simulation capability may be used to determine optimized electro-chemical and mechanical properties as well as the layout of the electrode microstructure, with a focus on minimizing mechanical degradation and improving electrochemical performance.