The atomic structure of the crystalline substance garnet is akin to a potential energy surface speckled with mountains, hills, and valleys. Locating it through computation is no easy feat, but with a fixed mesh on the surface, cutting-edge algorithms and quantum computers can discover the lowest vertex. A slight modification discloses the garnet structure, which carries an optimality guarantee. This work has been recognized by the University of Liverpool.
An innovative mathematical algorithm, the brainchild of researchers at the University of Liverpool, may trigger a significant shift in our pursuit of designing new materials required for achieving a sustainable future and net zero emissions.
As published in the journal Nature, the team from Liverpool has demonstrated that this mathematical algorithm is capable of determining the structure of any material by solely knowing its atomic constituents.
The interdisciplinary team from the University of Liverpool’s Departments of Chemistry and Computer Science that developed this algorithm, adopted an approach which allows for the simultaneous evaluation of entire groups of potential structures, instead of examining them individually. This accelerates the process of identifying the accurate structure.
This groundbreaking achievement makes it possible to spot materials that can be fabricated, and often, predict their properties. The novel method was put to the test on quantum computers which have the capability to solve numerous problems quicker than traditional computers, thus expediting calculations further.
The foundation of our existence relies on materials – as the saying goes, “everything is made of something.” Materials innovations are crucial to achieve net zero emissions, spanning from clean power batteries and solar absorbers to low-energy computing and catalysts required for clean polymers and chemicals vital to our sustainable future.
The quest for these materials is laborious and complicated due to countless possible combinations of atoms that can create materials and the various potential structures. Moreover, materials with transformational properties are likely to have structures differing from those known today, making the prediction of unknown structures a significant scientific hurdle.
Professor Matt Rosseinsky, from the Department of Chemistry and Materials Innovation Factory at the University, commented, “The ability to predict crystal structures with certainty provides us with the opportunity to identify materials that can be synthesized and their potential structures, laying the groundwork for future technologies for the first time. With this revolutionary tool, we can strategize how to utilize abundant chemical elements to create materials that can replace those based on scarce or harmful elements, and discover materials that outperform those we depend on today, thus addressing future sustainability challenges.”
Echoing his sentiment, Professor Paul Spirakis, from the University’s Department of Computer Science, said, “We succeeded in developing a universal algorithm for crystal structure prediction applicable to a range of structures. By integrating local minimization with integer programming, we could explore unknown atomic positions in the continuous space using powerful optimization methods in a discrete space. Our goal is to incorporate more algorithmic concepts in the exciting journey of discovering new and useful materials. The key to this achievement was the collaborative effort between chemists and computer scientists.”
The research paper titled “Optimality Guarantees for Crystal Structure Prediction” was published in the journal Nature on July 5.
This research involves a team from the Departments of Computer Science and Chemistry at the University of Liverpool, the Materials Innovation Factory, and the Leverhulme Research Centre for Functional Materials Design, which aims to devise new strategies for the design of functional materials at an atomic level through interdisciplinary research.
The Leverhulme Trust and the Royal Society have funded this project.
Table of Contents
Frequently Asked Questions (FAQs) about Algorithmic Material Design
What is the breakthrough achieved by the University of Liverpool researchers?
The researchers have developed a mathematical algorithm that can accurately predict the structure of any material based on the atoms it is composed of. This significant advancement will expedite the process of designing new materials necessary for achieving a sustainable future and net zero emissions.
How does this mathematical algorithm work?
The algorithm evaluates entire groups of possible atomic structures simultaneously, instead of individually. It allows for quicker identification of the correct structure, speeding up the process of material design.
What is the potential impact of this breakthrough?
The algorithm could revolutionize how we approach sustainable technology development. It opens up the possibility of identifying materials that can be synthesized and predicting their properties. It could help us use abundant chemical elements to create materials that replace those based on scarce or harmful elements.
How were quantum computers used in this research?
Quantum computers were used to test the new algorithm. These computers can solve many problems faster than classical computers, which helped to further accelerate the calculation process.
Who funded this research project?
This project received funding from the Leverhulme Trust and the Royal Society.
7 comments
this could be a gamechanger for sustainable tech! Let’s hope it delivers on its promise, fingers crossed.
Incredible work from liverpool. Looks like a massive leap for material science and, by extension, sustainability. bravo.
Algorithms and atoms, man…what a time to be alive. Hats off to the Liverpool team!
Wow, that’s mindblowing! using quantum computers for this… it’s just next level. Can’t wait to see where this research goes.
as a chemist, I’m so excited to see this kinda collaboration between chemistry and comp sci! we are truly breaking new ground, folks.
just read the article, bit technical but truly fascinating. its like their mapping the atomic world… amazing!
Incredible stuff! Can’t believe they’ve made such a breakthrough, it’s like we’re living in the future, no joke.