Computer Hits lead to Materials Discovery

Scientists at the University of Liverpool have successfully created two new materials in the laboratory using a computer-guided strategy to pinpoint combinations of atoms and molecules of potential interest. The algorithm* behind the discovery uses chemical understanding of the structures of known materials to suggest which new combinations, from millions created, can effectively form a new material that is stable and which can be synthesised.

Liverpool Materials Chemist, Professor Matt Rosseinsky, said: “Understanding which atoms will combine to form new materials from the vast space of possible candidates is one of the grand scientific challenges, and solving it will open up exciting scientific opportunities that could lead to important properties.

“The key step in this research was the ability to generate large numbers of truly representative structures that could be used to assess which element combinations were stable, which greatly narrowed the space that had to be explored experimentally – like having a map with someone’s address, rather than knowing they live in London somewhere.“

“One of the main future challenges in materials discovery is combining the prediction of composition and structure with prediction of properties,” he added.

The development of new materials lies at the heart of many of the scientific, technological and industrial challenges today and in the future, for example creating advanced materials for energy generation and storage.

The research was supported by the Engineering and Physical Sciences Research Council.

* ‘Accelerated discovery of two crystal structure types in a complex inorganic phase field’ is published in Nature (doi:10.1038/nature22374).