Computational Materials Modelling of Next-Generation, Sustainable Solid-State Batteries
This PhD project at the University of Aberdeen focuses on computational materials modelling for next-generation, sustainable solid-state batteries. Solid-state batteries represent a promising direction for future energy storage, especially as the world seeks greener solutions beyond conventional Li-ion technologies. A major challenge is ensuring the sustainability of solid-state battery electrolytes, considering their entire lifecycle from production to recycling. The project addresses issues such as the use of critical minerals (e.g., rare earth elements, indium) and energy-intensive processing, which pose long-term sustainability concerns. Recycling strategies for solid-state batteries are still developing, and this research aims to advance the field by designing new earth-abundant oxide, halide, and sulphide electrolytes with improved recyclability. The research will employ advanced computational chemistry methods, including density functional theory (DFT) and machine learning interatomic potentials, to investigate the properties and atomistic transport mechanisms of these materials. Long-timescale dynamics modelling will be developed to study transport both in the bulk and at interfaces. Collaboration is a key aspect, with opportunities to work alongside experimentalists in synthesis, electrochemical, and structural characterisation, as well as to engage with interdisciplinary energy networks at Aberdeen and partner institutions in Scotland, the US, and the UK. The project offers access to conferences, training, and a vibrant research community. Applicants should have at least a 2:1 UK Honours degree (or equivalent) in Chemistry or a related discipline. The studentship provides full tuition and a generous stipend (£20,780 for 2025/2026), but international students must cover their own visa and relocation costs. The application process is online, requiring a personal statement, CV, certificates, transcripts, and two academic references. The start date is negotiable, expected in 2026, and the deadline for applications is December 12, 2025.
