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)的阳极的构造和优化，目的是将其用于完整的结构电化学电池。这一过程的工作原理类似于传统的石墨阳极，锂离子储存在石墨层之间。然而，尽管CFRP具有与石墨相似的局部性质，但它是一种非晶态复合材料，使其具有非常不同的材料性质。能够更好地了解这些材料的性质以及它如何与锂相互作用将导致实现工作的电池电极。寻找锂离子在CFPR中的不同缺陷和迁移路径将是本博士研究的主要部分。为了完成这两个研究目标，我将结合使用X射线衍射法和循环伏安法等分析方法，同时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，会出现材料膨胀和膨胀的问题，这会导致电池更大的退化和碳纤维强度的降低。为了克服这些问题，我希望对碳纤维股进行原子尺度的研究，以更好地了解这些问题的原因并试图解决它们。这将有助于开发能够承受这些膨胀效应的新型CFPR材料，同时保持其电化学性质。本博士学位的最终目标是开始将碳纤维与电解液结合，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一直致力于不同电解液的其他人密切合作来实现，以创造出适合其预期用途的最佳系统。

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.