Atomic-scale modelling of structural batteries.

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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.