Understanding and utilizing dynamical disorder in solid materials for energy applications.

This project proposal deals with the challenging issue of first-principles computational modelling of a class of solid materials known as dynamically disordered solids.

These are systems that show time-averaged long-range order, the characteristic feature of "standard" crystalline solids, but where the dynamics of the atoms is much more violent.

This complex nature of the atomistic dynamics provides both challenges, since many of the standard state-of-the-art concepts and approximations of solid state physics break down, but also oppurtunities, since the additional complexity offered by the dynamical disorder can be explicitly utilized to make them efficient energy materials.

A recently discovered example is the promising prospective use of "plasic", or "orientationally disordered", crystals, i.e. crystals containing rotating molecular units, as barocaloric materials for next-generation solid-state cooling devices.

The project will use and develop advanced computational methods based on density functional theory (DFT) in order to provide atomic level insight into these materials, with the aim to better understand the role of dynamical disorder, particularly in materials relevant for next-generation energy technologies.

A successful project would provide the theoretical materials science community with established computational methodology and guidelines on how to accurately include dynamical disorder in computer simulations.