Making the unimaginable possible in materials discovery

Scientists find way to make new materials for batteries, magnets and microelectronics.

The world’s best artists can take a handful of differently colored paints and create a museum-worthy canvas that looks like nothing else. They do so by drawing upon inspiration, knowledge of what’s been done in the past and design rules they learned after years in the studio. 

Chemists work in a similar way when inventing new compounds. Researchers at the U.S. Department of Energy’s (DOE) Argonne National Laboratory, Northwestern University and The University of Chicago have developed a new method for discovering and making new crystalline materials with two or more elements.  

“We are not concerned with making known materials better but with discovering materials no one knew about or theorists imagined even existed.” — Mercouri Kanatzidis, chemistry professor at Northwestern University with a joint appointment at Argonne 

“We expect that our work will prove extremely valuable to the chemistry, materials and condensed matter communities for synthesizing new and currently unpredictable materials with exotic properties,” said Mercouri Kanatzidis, a chemistry professor at Northwestern with a joint appointment at Argonne. 

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

Over the last five decades, scientists have discovered and made many unconventional superconductors with surprising magnetic and electrical properties. Such materials have a wide gamut of possible applications, such as improved power generation, energy transmission and high-speed transportation. They also have the potential for incorporation into future particle accelerators, magnetic resonance imaging systems, quantum computers and energy-efficient microelectronics. 

The team’s invention method starts with a solution made of two components. One is a highly effective solvent. It dissolves and reacts with any solids added to the solution. The other is not as good a solvent. But it is there for tuning the reaction to produce a new solid upon addition of different elements. This tuning involves changing the ratio of the two components and the temperature. Here, the temperature is quite high, from 750 to 1,300 degrees 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 atom thick and chains of molecules that are not linked. Such unusual structures have different properties and are key to developing next-generation materials applicable to not only superconductors, but also microelectronics, batteries, magnets and more. 

This research was supported by the DOE’s Office of Science, Basic Energy Sciences program. 

The associated Nature paper is titled ​“Discovery of chalcogenides structures and compositions using mixed fluxes.” Besides Zhou, Kanatzidis and Xu, authors include C. V. S. Kolluru, L. Wang, T. Chang, Y.-S. Chen, L. Yu, J. Wen, M. K. Y. Chan and D.-Y. Chung.

About Argonne’s Center for Nanoscale Materials
The Center for Nanoscale Materials is one of the five DOE Nanoscale Science Research Centers, premier national user facilities for interdisciplinary research at the nanoscale supported by the DOE Office of Science. Together the NSRCs comprise a suite of complementary facilities that provide researchers with state-of-the-art capabilities to fabricate, process, characterize and model nanoscale materials, and constitute the largest infrastructure investment of the National Nanotechnology Initiative. The NSRCs are located at DOE’s Argonne, Brookhaven, Lawrence Berkeley, Oak Ridge, Sandia and Los Alamos National Laboratories. For more information about the DOE NSRCs, please visit https://​sci​ence​.osti​.gov/​U​s​e​r​-​F​a​c​i​l​i​t​i​e​s​/​U​s​e​r​-​F​a​c​i​l​i​t​i​e​s​-​a​t​-​a​-​G​lance.

About the Advanced Photon Source

The U. S. Department of Energy Office of Science’s Advanced Photon Source (APS) at Argonne National Laboratory is one of the world’s most productive X-ray light source facilities. The APS provides high-brightness X-ray beams to a diverse community of researchers in materials science, chemistry, condensed matter physics, the life and environmental sciences, and applied research. These X-rays are ideally suited for explorations of materials and biological structures; elemental distribution; chemical, magnetic, electronic states; and a wide range of technologically important engineering systems from batteries to fuel injector sprays, all of which are the foundations of our nation’s economic, technological, and physical well-being. Each year, more than 5,000 researchers use the APS to produce over 2,000 publications detailing impactful discoveries, and solve more vital biological protein structures than users of any other X-ray light source research facility. APS scientists and engineers innovate technology that is at the heart of advancing accelerator and light-source operations. This includes the insertion devices that produce extreme-brightness X-rays prized by researchers, lenses that focus the X-rays down to a few nanometers, instrumentation that maximizes the way the X-rays interact with samples being studied, and software that gathers and manages the massive quantity of data resulting from discovery research at the APS.

This research used resources of the Advanced Photon Source, a U.S. DOE Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357.

Argonne National Laboratory seeks solutions to pressing national problems in science and technology. The nation’s first national laboratory, Argonne conducts leading-edge basic and applied scientific research in virtually every scientific discipline. Argonne researchers work closely with researchers from hundreds of companies, universities, and federal, state and municipal agencies to help them solve their specific problems, advance America’s scientific leadership and prepare the nation for a better future. With employees from more than 60 nations, Argonne is managed by UChicago Argonne, LLC for the U.S. Department of Energy’s Office of Science.

The U.S. Department of Energy’s Office of Science is the single largest supporter of basic research in the physical sciences in the United States and is working to address some of the most pressing challenges of our time. For more information, visit https://​ener​gy​.gov/​s​c​ience.