New algorithm guarantees to predict crystal structure of any material

The University of Liverpool has made a significant breakthrough in the field of material design, which could have far-reaching implications for achieving a sustainable future and meeting the challenge of net zero emissions. In a recent publication in the journal Nature titled “Optimality Guarantees for Crystal Structure Prediction,” a team of interdisciplinary researchers from the Departments of Chemistry and Computer Science at the university demonstrated the ability of a mathematical algorithm to predict the structure of any material based solely on knowledge of its constituent atoms.

Unlike conventional approaches that consider structures one at a time, this algorithm evaluates entire sets of possible structures simultaneously, thereby accelerating the identification of the correct solution. This breakthrough enables the identification of synthesizable materials and, in many cases, the prediction of their properties. The researchers showcased the efficacy of the method by conducting experiments on quantum computers, which have the potential to outperform classical computers and expedite calculations even further.

As our way of life heavily relies on materials, the search for new materials that support a net-zero future has been slow and challenging due to the vast number of ways atoms can combine and the multitude of potential structures that can form. Furthermore, materials with transformative properties often possess novel structures not currently known, posing a formidable scientific hurdle in predicting their structures.

Professor Matt Rosseinsky from the Department of Chemistry and Materials Innovation Factory at the University of Liverpool expressed the significance of this breakthrough, stating that having certainty in predicting crystal structures allows for the identification of synthesizable materials and the structures they will adopt. This knowledge provides a platform to develop future technologies, enabling the replacement of materials dependent on scarce or toxic elements and the discovery of materials that surpass current performance, thereby addressing the sustainability challenges of our society.

Professor Paul Spirakis from the Department of Computer Science emphasized the collaborative nature of the research, highlighting the successful integration of algorithmic approaches from computer science with the expertise of chemists. This partnership proved instrumental in achieving these promising results and paves the way for further advancements in material discovery and utilization.

The research team involved researchers from various departments within the University of Liverpool, including Computer Science and Chemistry, as well as institutions like the Materials Innovation Factory and the Leverhulme Research Center for Functional Materials Design. The Leverhulme Research Center focuses on interdisciplinary research to develop innovative approaches for designing functional materials at the atomic scale.

Overall, this research breakthrough holds tremendous potential for revolutionizing material design and facilitating the development of sustainable technologies crucial for a net-zero future.

Source: University of Liverpool

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