A revolutionary new method for material discovery

Futuristic electronic material network

Scientists have developed a new technique for discovering and synthesizing new crystalline materials consisting of two or more elements. These materials have potential uses in energy, transportation, and microelectronics, including particle accelerators, magnetic resonance imaging, quantum computing, and energy efficiency.

Researchers have discovered a way to create new materials for use in batteries, magnets and microelectronics.

Even the most skilled artists can create a one-of-a-kind masterpiece using just a few different paint colors. They achieve this by drawing on inspiration, prior technical knowledge, and principles they have learned through years of studio practice.

Chemists use a similar process when developing new compounds. A team of researchers from US Department of Energy Argonne National LaboratoryAnd Northwestern UniversityAnd University of Chicago He devised a new technique for identifying and synthesizing crystalline materials containing two or more elements.

“We expect our work to be of great value to chemistry, materials, and condensed matter communities for the synthesis of new and currently unexpected materials with exotic properties,” said Mercury Kanazidis, a professor of chemistry at Northwestern University with a joint appointment in Argonne.

The course of interaction from a simple introduction to a complex structure

The course of interaction from a simple introduction to a complex structure. The final product here is a layered structure made up of five elements – sodium, barium, oxygen, copper and sulfur. Credit: Argonne National Laboratory

“Our invention method arose from research on unconventional superconductors,” said Xiuquan Zhou, a postdoctoral researcher at Argonne and first author of the paper. “These are solids that contain two or more elements, at least one of which is not a metal. And they stop resisting the passage of electricity at different temperatures—anywhere from colder than outer space to that in my office.”

Over the past five decades, scientists have discovered and made many unconventional superconductors with surprising magnetic and electrical properties. These materials have a wide range of possible applications, such as enhanced power generation, power transmission, and high-speed transportation. They also have the potential to be incorporated into future particle accelerators, MRI systems, quantum computers and energy-efficient microelectronics.

The team’s invention method starts with a two-component solution. One is a very effective solvent. It dissolves and reacts with any solids added to the solution. The other is not a good solvent. But in order to adjust the reaction to produce a new solid when different elements are added. This adjustment includes changing the ratio of the two ingredients and the temperature. Here, the temperature is very high, from 750 to 1300 degrees[{” attribute=””>Fahrenheit.

“We are not concerned with making known materials better but with discovering materials no one knew about or theorists imagined even existed,” Kanatzidis noted. ​“With this method, we can avoid reaction pathways to known materials and follow new paths into the unknown and unpredicted.”

As a test case, the researchers applied their method to crystalline compounds made of three to five elements. As recently reported in Nature, their discovery method yielded 30 previously unknown compounds. Ten of them have structures never seen before.

The team prepared single crystals of some of these new compounds and characterized their structures at UChicago’s ChemMatCARS beamline at 15-ID-D and the X-ray Science Division’s 17-BM-B of the Advanced Photon Source, a DOE Office of Science user facility at Argonne. ​“With beamline 17-BM-B of the APS, we were able to track the evolution of the structures for the different chemical phases that formed during the reaction process,” said 17-BM-B beamline scientist Wenqian Xu.

“Traditionally, chemists have invented and made new materials relying only on knowledge of the starting ingredients and final product,” Zhou said. ​“The APS data allowed us to also take into account the intermediate products that form during a reaction.”

The Center for Nanoscale Materials, another DOE Office of Science user facility at Argonne, contributed key experimental data and theoretical calculations to the project.

And this is only the beginning of what is possible, since the method can be applied to almost any crystalline solid. It can also be applied to producing many different crystal structures. That includes multiple stacked layers, a single layer an

Reference: “Discovery of chalcogenides structures and compositions using mixed fluxes” by Xiuquan Zhou, Venkata Surya Chaitanya Kolluru, Wenqian Xu, Luqing Wang, Tieyan Chang, Yu-Sheng Chen, Lei Yu, Jianguo Wen, Maria K. Y. Chan, Duck Young Chung and Mercouri G. Kanatzidis, 9 November 2022, Nature.
DOI: 10.1038/s41586-022-05307-7

The study was funded by the DOE’s Office of Science, Basic Energy Sciences program.

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