Algorithmic breakthrough, key to creating sustainable technologies

To tackle the challenge of net zero, new materials are required, ranging from batteries and solar absorbers for clean power to low-energy computing and catalysts for the production of clean polymers and chemicals for a sustainable future.

This search is slow and complex since there are so many different ways that atoms can be combined to create materials, and especially so many different structures that can arise. Furthermore, materials with transformative qualities are likely to have structures that differ from those known today, and predicting a structure about which nothing is known is a huge scientific problem.

The University of Liverpool's new discovery could mark a watershed moment in the drive to create the new materials required to meet the challenge of net zero and a sustainable future. The Liverpool researchers demonstrated in the journal Nature that a mathematical method can guarantee the structure of any material based solely on information about its atoms.

The algorithm, developed by an interdisciplinary team of researchers from the Departments of Chemistry and Computer Science at the University of Liverpool, systematically evaluates entire sets of possible structures at once, rather than one at a time, to speed up identification of the correct solution.

According to Professor Matt Rosseinsky, from the University’s Department of Chemistry and Materials Innovation Factory, “Having certainty in the prediction of crystal structures now offers the opportunity to identify from the whole of the space of chemistry exactly which materials can be synthesised and the structures that they will adopt, giving us for the first time the ability to define the platform for future technologies.

 “With this new tool, we will be able to define how to use those chemical elements that are widely available and begin to create materials to replace those based on scarce or toxic elements, as well as to find materials that outperform those we rely on today, meeting the future challenges of a sustainable society.”

 Professor Paul Spirakis, from the University’s Department of Computer Science, said,  “We managed to provide a general algorithm for crystal structure prediction that can be applied to a diversity of structures. Coupling local minimization to integer programming allowed us to explore the unknown atomic positions in the continuous space using strong optimization methods in a discrete space.

"Our aim is to explore and use more algorithmic ideas in the nice adventure of discovering new and useful materials. Joining efforts of chemists and computer scientists was the key to this success.”

The paper` Optimality Guarantees for Crystal Structure Prediction’ is published in the journal Nature. The research team includes researchers from the University of Liverpool’s Departments of Computer Science and Chemistry, the Materials Innovation Factory and the Leverhulme Research Centre for Functional Materials Design, which was established to develop new approaches to the design of functional materials at the atomic scale through interdisciplinary research. This project has received funding from the Leverhulme Trust and the Royal Society.

(PRA)

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