The collaboration of Amber Mace (Chemistry, Uppsala), Senja Barthel (Mathematics, VU Amsterdam), and Carl Nettelblad (Information Technology, Uppsala) obtained funding from the Centre for Interdisciplinary Mathematics, Uppsala University for one co-supervised PhD position. Hannes Gustafsson will work on the project Developing a cost-efficient multi-scale model for diffusion in crystalline materials.
Simulating diffusion computationally allows to predict the diffusivity of materials, understand diffusion mechanisms, and to tailor-make materials such as solid-state electrolytes with desired properties. The use of solid-state electrolytes for batteries has clear advantages over flammable liquid organic electrolytes. Nevertheless, only very few highly conductive crystalline materials, so called super-ionic conductors, have been revealed and the mechanisms behind their ionic diffusion are poorly understood.
We ultimately want to answer the following questions: Which diffusion mechanisms will dominate in a given structure? How can these diffusion mechanisms be optimised for a given material? How can tuning guidelines be established for given structures? Can this knowledge equip us with the tools needed to expand our chemical intuition to design completely novel structural families allowing us to develop new solid-state electrolytes?