Developing customized materials for the energy transition

Prof. Dr Janine George from Friedrich Schiller University Jena and the Bundesanstalt für Materialforschung und -prüfung (Federal Institute for Materials Research and Testing, BAM) has been awarded a Starting Grant of around 1.5 million euros by the European Research Council (ERC). This five-year funding will support her research project "Multibonds", which aims to gain a fundamentally new understanding of two- and multi-centre bonds in inorganic substances. The findings are crucial for developing customized materials for the energy transition, for example. 

It is the chemical bonds between atoms that determine the properties of a material, such as the hardness of a crystal or the thermal conductivity or magnetism of a metal. "Chemists have been studying these bonds for around a hundred years in order to derive fixed rules for material properties from them," declares Janine George, who heads the Computational Materials Design junior research group at BAM and is Professor of Materials Informatics at Friedrich Schiller University Jena.

Last year, George was honoured by the Werner von Siemens Ring Foundation for her innovative research into how artificial intelligence and quantum mechanical calculations can be used to accelerate the development of new materials.

Previously incomplete understanding of chemical bonding

This research is particularly relevant to efforts to limit the effects of climate change. "Until now, it has only been possible to a very limited extent to develop customized materials with specific properties, for example for more powerful and sustainable batteries or for more efficient solar cells," explains Janine George. "The reason for this is our still very incomplete understanding of chemical bonding in inorganic materials such as metals, glasses, and crystals. There are simply no comprehensible rules for most material properties. This limits our ability to design customized materials."

Multi-centre bonds are crucial for material properties

The most meaningful method for analysing bonds between atoms is quantum theory, as Janine George and her team have already successfully proven with bonds between two atoms. However, multi-centre bonds involving three or more atoms are also likely to play a major role in the properties of a material. For example, they are responsible for the super-hardness of boron-containing compounds that are used as cutting and drilling tools for industrial applications, in aerospace engine components or in surgical tools.

Accelerated development of customized materials

The new "Multibonds" project at BAM, which has now been awarded an ERC Starting Grant, aims to understand these multi-centre bonds. "We want to develop automated quantum chemical methods to be able to use them to analyse multi-centre bonds on a large scale," says George. "We will then use the database created in this way to develop new types of models with the help of machine learning, which we can employ to predict how innovative materials will behave. Ultimately, we want to use these models to arrive at intuitively understandable and universally valid rules on the relationship between bonds and material properties in order to significantly accelerate the development of new materials in the future."