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Researchers discover 150,000 new crystalline materials that can be used in technological applications

A group of researchers from the Department of Physics (DF) of the Faculty of Science and Technology of the University of Coimbra (FCTUC) computationally predicted 150,000 new crystalline materials that could be synthesized and subsequently studied for use in technological applications.

This discovery resulted from the study “Machine-learning-assisted determination of the global zero-temperature phase diagram of materials”, published in the journal Advanced Materials, which focused on predicting crystalline materials, that is, compounds whose atoms are organized in a pattern that repeats itself in all directions of space, such as table salt (sodium chloride), quartz (silicon dioxide) and diamond (carbon).

According to Tiago Cerqueira, a researcher at the Physics Center of the University of Coimbra (CFisUC) and co-author of the study, «there is constant economic and social pressure to discover better alternatives since this type of material is at the base of most of the modern technologies. Two examples are solar panels, for which the scientific community continues to look for alternatives or complements to current silicon-based technology, or solid-state batteries, which are becoming increasingly relevant with the spread of electric cars».

In this study, continues the researcher, «in addition to predicting the materials themselves, we also focused on the search for superconducting materials and super-hard materials. In a very simplified way, a superconductor is a material that when cooled below a certain temperature, the so-called “critical temperature”, suddenly loses all electrical resistance. These materials are extremely important for imaging applications, such as magnetic resonance imaging machines», he guarantees, clarifying that «a super-hard is a material whose hardness approaches, or exceeds, that of diamond, and is normally used in the industry for tools cutting, for example”.

«Although it is computationally possible to study, relatively quickly, a large number of materials, in this investigation a space of a thousand million materials was studied. This analysis was only possible using modern machine learning tools to speed up the process», describes Pedro Borlido, also a CFisUC researcher and co-author of the study.

Regarding the results, Pedro Borlido also emphasizes that these thousands of discovered materials have a high probability of being experimentally synthesized. In addition, the FCTUC team found several materials with properties similar to those of the best-known materials, which, in the future, may have a technological application.

«A large part of the recent studies involves the search for materials with specific properties, which today is done essentially in the materials known so far. By expanding the search space, we hope to also increase the probability of finding new materials for the most diverse technological applications”, he says.

For the group of researchers at FCTUC, «it is important to convey to the community the relevance of solid state physics for technological development. Without studies of the basic properties of matter, it would not be possible for us to understand how to design and improve complex systems, such as microelectronics, photovoltaic panels, batteries, and even new medicines», he concludes.

This study had the participation of Tiago Cerqueira, Pedro Carriço, and Pedro Borlido, CFisUC researchers, as well as Jonathan Schmidt, Noah Hoffmann, Hai-Chen Wang, and Miguel Marques, from the University of Halle-Wittenberg, and also Silvana Botti, from Friedrich-Schiller University Jena, both in Germany.

The scientific article can be consulted here.

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