Researchers discover over 150 thousand new crystalline materials that can be used in technology
The FCTUC team found several materials with properties similar to some of the best known materials, which could have a technological application in the future.
English version: Diana Taborda
A research team of the Department of Physics of the Faculty of Sciences and Technology of the University of Coimbra (DF – FCTUC), has computationally predicted 150,000 new crystalline materials that can be synthesised, and then be studied for technological use.
This finding was the outcome of the study "Machine-learning-assisted determination of the global zero-temperature phase diagram of materials", published in the journal Advanced Materials, which focused on the prediction of crystalline materials, i.e., materials in which atoms are arranged in a periodically repeating three-dimensional array, such as table salt (sodium chloride), quartz (silicon dioxide) and diamond (carbon).
According to Tiago Cerqueira, co-author of the study and researcher at the Centre for Physics of the University of Coimbra (CFisUC), “there is a constant economic and social pressure for the discovery of better alternatives, since this kind of materials is the basis of most modern technologies. Solar panels, for instance, are one example for which the scientific community keeps seeking alternatives or complements to the current silicon-based technology; solid-state batteries are another example, and these are becoming more and more relevant with the increase in the use of electric cars”.
“Although it is computationally feasible to fairly quickly study a large amount of materials, in this research we have studied a space of a billion materials. This analysis was only possible by using cutting-edge machine learning tools to speed up the process”, explains Pedro Borlido, also a CFisUC researcher and co-author of the study.
The study was carried out by Tiago Cerqueira, Pedro Carriço and Pedro Borlido, researchers at CFisUC; Jonathan Schmidt, Noah Hoffmann, Hai-Chen Wang and Miguel Marques, from the University of Halle-Wittenberg, and Silvana Botti, from the Friedrich-Schiller University Jena, Germany.
The scientific article is available here.