Predicting the interface

This EPSRC Theoretical Computational Physics project will lead the search for new materials. It will be based on the latest in computational and theoretical atomic scale physics. Using these techniques, it is intended to develop and apply this research to finding the next generation of batteries, to power electric vehicles, mobile phones, and to tackle the ever present risks and problems of climate change. Recent years has led to an explosion in the discovery of new materials, mainly based on first principles calculations, but also using empirical approaches such as Tersoff or Lennard jones potentials to find the ground state structures. These new phases of matter had not always been seen in nature before due to their complexity or the ground energy state of the system being heavily influenced by outside effects such a strain. Recently, the effects of interfaces, and adjoining systems has been show to allow (through strain and growth constraints) new phases of matter which would be metastable in isolation. This has created new two-dimensional and threedimensional systems which attractive properties not previously seen such as low contact resistance, or unusual topological effects. What is needed is a systematic methodology which can be applied to find potential candidate systems which form at the interface between two well understood solids. The PhD studentship will be explore using both first principle calculations and empirical potentials, the constrained dynamics of interfaces, in order to develop a high throughput methodology capable of finding these new materials. By constraining the our new atomic structures between two known materials, and calculating the stability of different atomic structures between two bulk layers, this project will find a new range of previously unrealised materials, with a direct focus on energy storage. This project will be a theoretical physics project which is part computational and part analytical. A significant amount of the project will be computational, with flexibility to consider the analytical consequences for the interface construction and its effects on many body theory in subsequent ESPRC DOCTORAL TRAINING PARTNERSHIP PHD STUDENTSHIP 2019/2020 ENTRY Title The search for new materials: Using Quantum Mechanics and Theoretical Modelling to Predicting new material structures and phases, in constrained systems Theme Quantum Systems and Nanomaterials Location University of Exeter, Streatham Campus, Exeter EX4 4QJ Primary Supervisor Dr. Steven Hepplestone, Department of Physics and Astronomy, College of Engineering, Mathematics and Physical Sciences Additional Supervisors Prof. Mikhail Portnoi, Department of Physics and Astronomy, College of Engineering, Mathematics and Physical Sciences years. The student will be developing a structure prediction theory, based upon atomics subjected to constraints from the surrounding systems and symmetry operations to create and validate new materials. This will involve large scale computational methods to and using highly parrallelised computational resources to develop this project. The project will also explore the fundamental clash between periodic and non-periodic boundary conditions and how these two pictures can be accounted for in quantum mechanics. Experience with theoretical physics, computational physics, physical chemistry, computational chemistry and/or material science is highly desired. The student will need to be able to program to a high level (indicated by module scores). During the course of this project, several opportunities to present research findings at a national and international conferences will be available, allowing the student to travel abroad with typical destinations involving Europe and the United States.