Mechanochemistry of advanced anode designs in Li-ion batteries

锂离子电池先进阳极设计的机械化学

基本信息

批准号：
386355213
负责人：
Professor Dr. Wolfgang H. Müller
金额：
--
依托单位：
Fachgebiet Kontinuumsmechanik und Materialtheorie
依托单位国家：
德国
项目类别：
Research Grants
财政年份：
2017
资助国家：
德国
起止时间：
2016-12-31 至 2021-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/386355213?language=en
关键词：
Mechanochemistry advanced anode designs Li

项目摘要

This proposal is a contribution toward improving the performance of Lithium-Ion Batteries (LIBs) by quantitative modeling based on fundamental principles of continuum physics. LIBs are important energy storage devices. They are required in various technological applications, such as portable electronics or for the powering of vehicles. The incorporation and removal of Li in the anode material during charging and discharging, which must be considered as a chemical reaction, is accompanied by a considerable increase in volume giving rise to a build-up of huge mechanical stresses and strains. These have an impact on the principal rechargeability of LIBs because they eventually block the reaction. Moreover, they might result in physical damage of the battery material. Of course, empirical measures have been taken in order to prevent this from happening, one based on choosing different designs of the to-be-charged silicon structure in terms of spheres, rods, honeycombs, etc., and the other consisting of turning to other host materials less brittle than Si. However, a thorough physically-based understanding of the mechano-chemically coupled process in terms of quantitative modeling is still at its infancy. Surely, there have been attempts at modeling the phenomenon. However, it is fair to say that joining the mechanical and thermochemical aspects has been accomplished on a rather phenomenological basis. In short: The corresponding theory was not built on solid ground by using fundamental thermodynamics principles. This is why we present this proposal. We shall, first, establish a consistent mechano-chemical theory. Second, this theory will be exploited analytically as well as numerically while being sure why and from where each term in the equations originates and how it contributes to the observed micromorphological changes in various anode materials of different structural design. Third, we shall compare and link our models to real custom-made experiments in order to improve its applicability not by adjusting coefficients but always by basing it on first principles. In the end we will possess a reliable tool to-be-used during the design process of future LIBs. Both research teams have many years of experience in these fields and complement each other both from the theoretical as well as from the experimental point-of-view. So far the Russian team has focused on, first, setting up thermodynamically consistent singular interface theories and, second, on applying them, for example, to the (qualitative) modeling of silicon oxidation. The German team contributes with expertise in, first, multi-component diffusion and phase-field modeling of the spinodal decomposition of eutectic tin-lead and silver copper solders, and, second, a strong experimentally as well as industrially based background to quantitative modeling in this field of continuum modeling.

该建议是通过基于连续物理学的基本原理进行定量建模来改善锂离子电池（LIB）的贡献。 LIB是重要的储能设备。它们在各种技术应用中都需要，例如便携式电子设备或车辆的动力。在充电和排放过程中，将LI在阳极材料中掺入和去除，必须将其视为化学反应，伴随着大量增加的体积增加，从而累积了巨大的机械应力和应变。这些对Libs的主要可补充性产生了影响，因为它们最终阻止了反应。此外，它们可能会导致电池材料的物理损害。当然，已经采取了经验措施以防止这种情况发生，一种基于一个基于球，杆，蜂窝等的不同设计的不同设计，而另一种是将比SI易碎的其他宿主材料组成。但是，从定量建模方面，对机械化学耦合过程的彻底基于物理的理解仍处于起步阶段。当然，已经尝试建模现象。但是，可以说，加入机械和热化学方面是在相当现象学的基础上完成的。简而言之：相应的理论不是通过使用基本热力学原理在坚实基础上构建的。这就是为什么我们提出这一建议的原因。首先，我们将建立一致的机械化学理论。其次，该理论将在分析和数值上被利用，同时确定方程中的每个项的原因和从位置以及从不同结构设计的各种阳极材料中观察到的微观形态变化的贡献。第三，我们将将我们的模型与真实定制实验进行比较并将其链接起来，以改善其适用性，而不是通过调整系数，而是始终将其基于第一原理。最后，在未来Libs的设计过程中，我们将拥有可靠的工具。这两个研究团队在这些领域都有多年的经验，并且从理论和实验观点彼此相互补充。到目前为止，俄罗斯团队首先专注于建立热力学一致的奇异界面理论，其次，将它们应用于硅氧化的（定性）建模。德国团队在第一个，多组分的扩散和相位场建模方面的专业知识的专业知识，是共晶锡铅和银色铜焊料的旋缺座分解的，其次，在这个连续型建模领域的实验以及基于工业的实验背景以及基于工业的基础背景。