The preparation of advanced material compositions has led to a wide range of applications. The contribution of smart materials, i.e. materials that can be manipulated by external stimuli, can provide new solutions in the nanoscale to address challenges in industrial sectors, e.g aerospace, robotics, automotive, and electronics. However, at nanoscale, a small change in the structure of the chosen composition can lead to an unexpected behaviour. Thus, understanding the material behaviour can allow to optimise this behaviour change, to fit a particular application. This project aims to understand and optimise the behaviour of a material at the nanoscale by studying the doping and defect processes and controlling the diffusion of novel smart materials, specifically for energy-related applications. Theoretical methods which allow a virtual analysis and calculations can reduce the cost required in more conventional physical tests. In addition to this, the vast computing power available today allows detailed theoretical studies in Condensed Matter Physics to predict the properties of the potential composition. This study is vital for the development of two-dimensional (2D), MXenes, based energy devices. MXenes are a few atoms thick exhibiting metallic conductivities. Therefore, the examination and optimisation of the nanostructuring of such smart materials, will improve their efficiency for energy storage and power capacity, and increase their safety, e.g mobile phone batteries, while extending their operation in a high radiation and temperature environments. The first part of the PhD is a critical literature review of smart materials, including layered, hexagonal carbides and nitrides MAX phases, focusing on 2D materials beyond graphene. Subsequently, families of materials will be identified in line with the parameters of this study. The second part, which is the key contribution of this project, is the development of automated techniques and algorithms for a high-performance computing environment that will support massive Density Functional Theory (DFT) / Molecular Dynamics (MD) calculations as well as data analysis, for sensing, energy and nuclear applications. These techniques will be transferable to support future studies incorporating a broader range of materials exploitation. The third part is the optimisation of the chosen composition structures, using DFT and MD calculations, to suit different industrial applications. The outcome will be evaluated/validated comparing, wherever feasible, the efficiency of the proposed structures with existing theoretical and experimental results for other configurations for similar approaches. At the end of the study, the research outcomes will be discussed and further research will be proposed.
Konstantina was born in Korinthos, Greece, and soon after her family moved to Lefkada where she grew up until she relocated to Athens for her studies. She has a BSc in Physics, a MSc in Materials Science, and a PhD in Physics from National and Kapodistrian University of Athens, Greece.
Over the past six years, during both her MSc and PhD studies, she has co-authored and published a variety of scientific papers. Her academic training prepared her to be an effective researcher as well as a strong user of scientific software and programming languages. Her doctoral dissertation, “Preseismic Variations of the Electric Field of the Earth, Seismicity, and Natural Time”, examines how the variations of the electric field of the Earth can be linked to seismicity.
Currently, she is a doctoral researcher at Coventry university in the project "Optimising the nanoscale behaviour of novel materials for energy applications".
Stavros-Richard G. Christopoulos is currently a Lecturer in Mechanical Engineering and Physics (2018-today) at Coventry University and a Visiting Researcher (2015-today) at the Solid Earth Physics Institute of the National and Kapodistrian University of Athens (NKUA). He worked as a Research Associate at the Coventry University (2015-2018) and at the Solid Earth Physics Institute of the NKUA (2014-2015). He holds PhD in the Physics of the Complex Systems from the Department of Physics of the NKUA and MSc in Physics from the National Technical University of Athens (NTUA), and has published 30 papers, most of them in Q1 Scientific Journals.
David Parfitt is a Senior Lecturer in Materials Engineering in the School of Engineering, Environment and Computing at Coventry University. His research focuses on materials modelling where he has published 35 papers in the area of energy materials. Prior to his position at Coventry, he was a postdoctoral researcher at Imperial College London (2006-2010) and then worked for Rolls-Royce Nuclear Materials and Chemistry Department (2010-2015). He has an undergraduate degree and PhD from the Department of Physics, Oxford University.
Alex Chroneos is presently (2016-) a Professor in Material Physics at Coventry University and an Honorary Reader (2015-) at Imperial College London (ICL). Alex previously worked as a Reader at Coventry University (2014-2015), a Lecturer in Energy at The Open University (2012-2014) and an Intra European Marie Curie Fellow at NCSR Demokritos,Greece, (2011-2012). As a Research Associate he worked on energy related materials at the University of Münster (2008), ICL (2008-2010) and Cambridge University (2010-2011) and as a visiting researcher at MIT (2010 and 2013). Alex gained a PhD from ICL (2008) and an MSc in Theoretical Chemistry from Oxford University. Presently, he is an investigator on the LRF Nuclear Safety and a Horizon 2020 project (Harvestore).
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