Nanoscale X-ray imaging with physics-aware deep learning

May 15, 2021

In a study published in Applied Physics Reviews, researchers developed a model to predict material properties from X-ray scattering data.

Physics-aware framework for phase retrieval in 3D coherent diffraction imaging. The main component is a neural network model (3D-CDI-NN) that is trained offline using 3D data derived from atomistic simulations. Once trained, the 3D-CDI-NN model can perform real-time prediction of crystal shape and local strain from experimentally measured diffraction patterns. The prediction can then be refined by a gradient-based optimization procedure.

Scientific Achievement

A model that integrates machine learning and physics-based optimization was developed to predict 3D nanoscale structures and strain solely from input X-ray coherent scattering data.

Significance and Impact

This deep learning model is potentially applicable to similar phase retrieval problems in astronomy and nanoscale imaging with transmission electron microscopy, super-resolution optical imaging and electron and X-ray coherent diffraction.

Research Details

Calculations performed with the computing cluster Carbon at the Center for Nanoscale Materials (CNM) and the Joint Laboratory for System Evaluation; beamline 34-ID-C at the Advanced Photon Source (APS) was used to generate experimental diffraction patterns.
The model can convert a 3D coherent diffraction pattern to real-space structure and strain hundreds of times faster than traditional methods.

Work was performed in part at the CNM and APS.

DOI: 10.1063/5.0031486

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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://science.osti.gov/User-Facilities/User-Facilities-at-a-Glance.

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://energy.gov/science.