New research by the University of Liverpool could signal a step change in the quest to design materials to support net zero and our sustainable future.
Published in the journal, Nature, 'Optimality Guarantees for Crystal Structure Prediction' (doi:10.1038/s41586-023-06071-y) demonstrates how a mathematical algorithm can predict the structure of any material by aggregating information about the properties of the atoms it is constituted from.
Developed by an interdisciplinary team of researchers from the University of Liverpool’s Departments of Chemistry and Computer Science, the algorithm systematically evaluates entire sets of possible structures at once, rather than considering them one at a time, to accelerate identification of the correct solution.
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 ...
The breakthrough makes it possible to identify those materials that can be made and, in many cases, to predict their properties - with the method first demonstrated on quantum computers that have the potential to solve many problems faster than classical computers.
Our way of life depends on materials or, in the words of the researchers, “everything is made of something”.
Additionally, new materials are needed to meet the challenge of net zero, from batteries and solar absorbers for clean power to providing low-energy computing and the catalysts that will make the clean polymers and chemicals for our sustainable future: a slow and difficult search given the many ways atoms could be combined to make materials and the number of structures that could form.
Materials with transformative properties are also likely to have structures which are different from those that are known today, and predicting a structure that nothing is known about is a tremendous scientific challenge.
Professor Matt Rosseinsky, from the University’s Department of Chemistry and Materials Innovation Factory, says: “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, adds: “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 research team includes researchers from the University of Liverpool's Departments of Computer Science and Chemistry, the Materials Innovation Factory (a collaboration between the University of Liverpool and Unilever) 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. Its previous work has included predicting new structures by using less powerful methods than the one used in the most recent research.
The project has been funded by the Leverhulme Trust and the Royal Society.
Our aim is to explore and use more algorithmic ideas in the nice adventure of discovering new and useful materials.
The project has been funded by the Leverhulme Trust and the Royal Society.
