Skip to main content
Research Highlight | Materials Science

Harnessing machine learning to address X-ray diffraction

In a study published in Proceedings of the National Academy of Sciences, researchers report that machine learning can reveal all the critical features within X-ray scattering big data” required to determine the origin of structural correlations.

Scientific Achievement

Machine learning identifies both the primary order parameter and the Goldstone mode fluctuations that drive symmetry breaking in Cd2Re2O7.

Significance and Impact

Machine learning reveals all the critical features within x-ray scattering big data” required to determine the origin of structural correlations.

Research Details

  • High-energy synchrotron x-ray scattering, containing thousands of Brillouin Zones, was measured on Cd2Re2O7.
  • Machine learning classified both Bragg peaks and diffuse scattering into clusters by their temperature dependence.
  • Results show that the structural phase transitions at 112K and 200K are consistent with an Eu order parameter, with Goldstone mode fluctuations between the two Eu components at intermediate temperatures.

DOI: 10.1073/pnas.2109665119

Download this highlight

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.