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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.

该提案是通过基于连续介质物理学基本原理的定量建模来改善锂离子电池（LIB）性能的贡献。LIB是重要的能量存储设备。它们在各种技术应用中都是必需的，例如便携式电子产品或为车辆供电。在充电和放电过程中，锂在阳极材料中的结合和去除必须被认为是一种化学反应，伴随着体积的显著增加，引起巨大的机械应力和应变的积累。这些对LIB的主要可再充电性有影响，因为它们最终阻止反应。此外，它们可能导致电池材料的物理损坏。当然，为了防止这种情况发生，已经采取了经验措施，一种是基于选择要充电的硅结构的不同设计，如球体、棒、蜂窝等，另一种是转向比Si脆性小的其他基质材料。然而，一个彻底的物理为基础的机械化学耦合过程中的定量建模的理解仍处于起步阶段。当然，有人试图对这种现象进行建模。然而，可以公平地说，机械和热化学方面的结合是在相当唯象的基础上完成的。简而言之：相应的理论并不是用基本的热力学原理建立在坚实的基础上的。这就是为什么我们提出这个建议。我们首先要建立一个自洽的机械力化学理论。第二，这个理论将被利用分析以及数值，同时确定为什么和从方程中的每个术语起源，以及它如何有助于观察到的微形态变化，在不同的结构设计的各种阳极材料。第三，我们将把我们的模型与真实的定制实验进行比较和联系，以便提高其适用性，而不是通过调整系数，而是始终以第一原理为基础。最后，我们将拥有一个可靠的工具，在未来的LIB的设计过程中使用。这两个研究团队在这些领域都有多年的经验，从理论和实验的角度来看都是相辅相成的。到目前为止，俄罗斯团队的重点是，首先，建立物理上一致的奇异界面理论，其次，应用它们，例如，硅氧化的（定性）建模。德国团队贡献的专业知识，第一，多组分扩散和相场模拟的共晶锡铅和银铜焊料的亚稳分解，第二，一个强大的实验以及工业为基础的背景，定量建模在这个领域的连续建模。