Professor Volker Deringer has been awarded a major grant from the European Research Council (ERC). The project aims to accelerate the design of disordered, so-called “amorphous” materials through advanced computer simulations.
Modern technologies require materials with suitable properties – for example, the ability to store and transport lithium ions in rechargeable batteries. Many materials have ordered, crystalline structures, and today these are widely studied with accurate computer simulations that are based on the laws of quantum mechanics. Amorphous solids, on the other hand, lack long-range order, and are often highly challenging to characterise – both for experiments and for computational chemistry.
The new five-year research project will use machine-learning (ML) and density-functional-theory (DFT) based approaches for accurate, large-scale simulations of complex amorphous materials. The aim is to understand their atomistic structures – how they form, how they are connected to practically relevant properties, and how they can be controlled.
Volker joined the Department in 2019 as an Associate Professor and has since been building up his research group in the Inorganic Chemistry Laboratory. His recent work on the ML-driven modelling and understanding of disordered elemental silicon, including UK and international collaborators, was featured on the cover of Nature. The group’s research on the intricate structure of amorphous phosphorus was very recently included in the “Rising Stars” collection of Advanced Materials.
The new ERC project will now build on Volker's track record and go substantially further, including more complex chemical compositions that are relevant for practical applications (for example, in glassy ion conductors for batteries). The project team will develop simulation methodology to predict atomic structures and spectroscopic fingerprints, and then use the new tools to describe how complex amorphous materials form on the atomic scale. The long-term goal is to make predictions that can be used by experimental colleagues, at Oxford and around the world.
The project has attracted approximately £1.2 million (1.5 million Euros) in funding and was approved in a highly competitive process. Out of over 4,000 submitted proposals, 397 were funded across all disciplines and participating countries.
