Atomic-scale modelling of structural batteries.

我的项目将专注于使用碳纤维增强聚合物（CFRP）构建和优化阳极，目的是将其用于完整结构的电化学电池。这个过程就像传统的石墨阳极一样，锂离子被储存在石墨层之间。然而，尽管CFRP具有与石墨相似的局部特性，但它是一种非晶复合材料，因此具有非常不同的材料特性。能够更好地了解这些材料的特性以及它如何与锂相互作用将导致实现工作电池电极。观察锂离子在CFPR中的不同缺陷和迁移路径将是本博士的主要研究内容。为了完成这两个研究目标，我将结合使用分析方法，如x射线衍射法和循环伏安法，但也使用计算建模软件来深入了解锂离子进出碳纤维时发生的基本机制。当锂离子插入时，材料会膨胀和膨胀，从而导致电池的更大退化和碳纤维强度的降低，从而产生问题。为了克服这些问题，我正在寻求在原子尺度上研究碳纤维链，以更好地了解这些问题的原因并尝试解决它们。这将有助于开发新型CFPR材料，这些材料能够承受这些膨胀效应，同时保持其电化学性能。本博士的最终目标是开始将碳纤维与电解质结合，并研究这种相互作用的影响，以确保保持电化学和机械的完整性。这将通过与研究小组中研究不同电解质的其他人密切合作来完成，以便为其预期用途创建最佳系统。

My project will focus on the construction and optimisation of an anode using Carbon Fibre Reinforced Polymer (CFRP), with the aim use it in a full structural electrochemical cell. The process works like a conventional graphite anode whereby the lithium ions are stored in-between the graphitic layers. However, even though CFRP has similar local properties to graphite, it is an amorphous composite giving it very different material properties. Being able to better understand these material properties and how it interacts with lithium will lead to the realisation of a working battery electrode. Looking at the different defects and migratory paths for lithium ions in CFPR will be a major part of research in this PhD. In order to complete these two research objectives, I will be using a combination of analytical methods such as, X-ray diffractometry and cyclic voltammetry but also using computational modelling software to gain insight into the fundamental mechanisms that occur when the lithium ions move in and out of the carbon fibre. Problems arises due swelling and expansion of the material when the lithium ions intercalate, which leads to greater degradation of the battery and a reduction in the strength of the carbon fibre. To overcome these problems, I am looking to investigate the carbon fibre strands on an atomic scale, to better understand what causes of these problems are and try to solve them. This will help in the development of novel CFPR materials that are able to withstand these expansion effects, whilst maintaining its electrochemical properties. The final aim of this PhD is to start combining carbon fibre with an electrolyte and studying the effects of this interaction to ensure that both electrochemical and mechanical integrity is maintained. This will be done by working closely with others in the research group who will have been working on different electrolytes, in order to create an optimal system for its intended use.