Dr Lucy Whalley

My research interests are centred around materials used for renewable energy generation (e.g. solar cells) and storage (e.g. reusable batteries). I use atomistic simulations techniques to predict the properties of materials and link the macroscopic observables (such as open circuit voltage or thermodynamic stability) with microscopic processes (such as electron capture or electron-phonon coupling). Our atomic scale models can be used to rationalise existing experimental observations, or guide future investigations. For example, it can explain why heat travels slowly through some materials or predict new materials for high-performance solar cells.

I use a range of simulation techniques including Density Functional Theory, Lattice Dynamics, Molecular Dynamics and Machine-Learned Interatomic Potentials. I have a particular interest in structural phase transitions, thermodynamics and defect physics. My research has mostly focused on halide and chalcogenide perovskite materials.

I am interested in how we can improve research practice in the computational sciences, with a particular interest in how we can work in an open and interdisciplinary way, and how we can best share and publish research software. I am a fellow of the Software Sustainability Institute, an Associate Editor at the Journal of Open Source Software, Theme Lead in the Materials Chemistry Consortium and a co-lead in Sonic Intangibles. 

Many people, particularly those from under-represented groups in STEM, feel uncomfortable in the computational physics community. It doesn't have to be this way. My small contribution towards progress on this front is as co-organiser for the Rising Stars workshops.