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Lucy Whalley

Lucy Whalley

SSI fellow

Northumbria University


My research interest is based around materials that generate and store energy. I work to understand how the electrons and atoms in existing materials behave so that we can design new materials with target properties - for example, materials can efficiently convert sunlight into electrical energy.

My work

I grew up in Newcastle, and became interested in computers after seeing the classic 90's film Hackers as a teenager. At 19 I moved to Birmingham to study physics, and ended up living in Birmingham for 13 years. After my undergraduate degree I trained as a mathematics teacher and taught at HMP Birmingham and a local primary school. This was followed by a PhD in Materials Science at Imperial College London - it was a long commute! I have recently returned to Newcastle as a research fellow in computational materials science.

My research aims to understand the quantum physics underlying materials that are used for renewable energy generation and storage. I use a branch of physics called Density Functional Theory (DFT) to model how electrons in materials behave. This theory has no input from experiment - it is derived from quantum mechanics - and I still find it amazing that it is able to predict properties that are later measured in experiment.

My research has previously been centred around a family of materials called the hybrid halide perovskites. These materials have become incredibly popular over the last decade as they can convert sunlight into electricity efficiently, and have the potential to form more flexible, lightweight and cheaper solar panels than those currently on the market. I now hope to transfer the methods and tools developed as part of this research to battery cathode materials, where atomic-scale defects can lead to device failure. Ultimately, I hope that my work will improve the efficiency and stability of future technologies.

DFT calculations can be very computationally demanding and I make extensive use of High Performance Computing resources like the national supercomputer Archer. I do not write the codes that run these calculations, I write the codes the analyse the calculation output - but like many scientists, I am a self-taught programmer and have had very little in the way of training. The two things which have had the highest impact on the quality of code I write are: 1) teaching basic programming skills (Software Carpentry) to other researchers; 2) submitting a package to the Journal of Open Source Software, a peer-reviewed journal for research code. Through my Software Sustainability Institute Fellowship project I hope to encourage other researchers to publish their code.

Online Presence

My website


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