Solid-state-batteries (SSBs) present a promising technology for next-generation batteries due to their superior properties including increased energy density, wider electrochemical window and safer electrolyte design. Commercialization of SSBs, however, will depend on the resolution of a number of critical chemical and mechanical stability issues. The resolution of these issues will in turn depend heavily on our ability to accurately model these systems such that appropriate material selection, microstructure design, and operational parameters may be determined. In this article we review the current state-of-the art modeling tools with a focus on chemo-mechanics. Some of the key chemo-mechanical problems in SSBs involve dendrite growth through the solid-state electrolyte (SSE), interphase formation at the anode/SSE interface, and damage/decohesion of the various phases in the solid-state composite cathode. These mechanical processes in turn lead to capacity fade, impedance increase, and short-circuit of the battery, ultimately compromising safety and reliability. The article is divided into the three natural components of an all-solid-state architecture. First, modeling efforts pertaining to Li-metal anodes and dendrite initiation and growth mechanisms are reviewed, making the transition from traditional liquid electrolyte anodes to next generation all-solid-state anodes. Second, chemo-mechanics modeling of the SSE is reviewed with a particular focus on the formation of a thermodynamically unstable interphase layer at the anode/SSE interface. Finally, we conclude with a review of chemo-mechanics modeling efforts for solid-state composite cathodes. For each of these critical areas in a SSB we conclude by highlighting the key open areas for future research as it pertains to modeling the chemo-mechanical behavior of these systems.

中文翻译：

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模拟全固态电池的化学机械行为：综述。

固态电池 (SSB) 因其优越的性能，包括更高的能量密度、更宽的电化学窗口和更安全的电解质设计，为下一代电池提供了有前途的技术。然而，SSB 的商业化将取决于许多关键化学和机械稳定性问题的解决。这些问题的解决反过来将在很大程度上取决于我们对这些系统进行准确建模的能力，以便可以确定适当的材料选择、微观结构设计和操作参数。在本文中，我们回顾了当前最先进的建模工具，重点是化学力学。SSB 中的一些关键化学机械问题涉及通过固态电解质 (SSE) 的枝晶生长、阳极/SSE 界面的界面形成、固态复合阴极中各相的损坏/脱粘。这些机械过程反过来会导致电池容量衰减、阻抗增加和短路，最终危及安全性和可靠性。本文分为全固态架构的三个自然组成部分。首先，回顾了与锂金属负极和枝晶引发和生长机制有关的建模工作，从而实现了从传统液体电解质负极到下一代全固态负极的过渡。其次，回顾了 SSE 的化学力学模型，特别关注阳极/SSE 界面处热力学不稳定界面层的形成。最后，我们回顾了固态复合阴极的化学力学建模工作。