DOE News
    Doe Science news source
    The DOE Science News Source is a Newswise initiative to promote research news from the Office of Science of the DOE to the public and news media.
    • 2018-05-31 11:05:23
    • Article ID: 695383

    From Face Recognition to Phase Recognition: Neural Network Captures Atomic-Scale Rearrangements

    Scientists use approach analogous to facial-recognition technology to track atomic-scale rearrangements relevant to phase changes, catalytic reactions, and more

    • Brookhaven Lab/Stony Brook University physicist Anatoly Frenkel (standing) with postdoc Janis Timoshenko and a photo of their University of Latvia collaborators—Alexei Kuzmin, Juris Purans, Arturs Cintins, and Andris Anspoks—displaying a model of the room-temperature iron structure atop a free-form tree sculpture.

    • Deciphering the changes in the 3D structure of iron (center) upon heating, from top, clockwise: The in situ x-ray absorption experiment generates an extended x-ray absorption fine structure (EXAFS) spectrum that is fed into a neural network to extract the radial distribution function, unique for each material and atomic arrangement.

    UPTON, NY—If you want to understand how a material changes from one atomic-level configuration to another, it’s not enough to capture snapshots of before-and-after structures. It’d be better to track details of the transition as it happens. Same goes for studying catalysts, materials that speed up chemical reactions by bringing key ingredients together; the crucial action is often triggered by subtle atomic-scale shifts at intermediate stages.

    “To understand the structure of these transitional states, we need tools to both measure and identify what happens during the transition,” said Anatoly Frenkel, a physicist with a joint appointment at the U.S. Department of Energy’s Brookhaven National Laboratory and Stony Brook University.

    Frenkel and his collaborators have now developed such a “phase-recognition” tool—or more precisely, a way to extract “hidden” signatures of an unknown structure from measurements made by existing tools. In a paper just published in Physical Review Letters, they describe how they trained a neural network to recognize features in a material’s x-ray absorption spectrum that are sensitive to the arrangement of atoms at a very fine scale. The method helped reveal details of the atomic-scale rearrangements iron undergoes during an important but poorly understood phase change.

    “This network training is similar to how machine learning is used in facial-recognition technology,” Frenkel explained. In that technology, computers analyze thousands of images of faces and learn to recognize key features, or descriptors, and the differences that tell individuals apart. “There is a correlation between some features of the data,” Frenkel explained. “In the language of our x-ray data, the correlations exist between the intensity of different regions of the spectra that also have direct relevance to the underlying structure and the corresponding phase.”

    Network training

    To get the neural network ready for “phase recognition”—that is, to be able to recognize the key spectral features—the scientists needed a training set of images.

    Janis Timoshenko, a postdoctoral fellow working with Frenkel at Stony Brook and lead author on the paper, tackled that challenge. First, he used molecular dynamic simulations to create 3000 realistic structure models corresponding to different phases of iron and different degrees of disorder.

    “In these models, we wanted to account for the dynamic effects, so we define the forces that act between different atoms and we allow the atoms to move around as influenced by these forces,” Timoshenko said. Then, using well-established approaches, he used mathematical calculations to derive the x-ray absorption spectra that would be obtained from each of these 3000 structures.

    “It’s not a problem to simulate a spectrum,” Timoshenko said, “it’s a problem to understand them in the backwards direction—start with the spectrum to get to the structure—which is why we need the neural network!”

    After using Timoshenko’s modeled spectral data to train the network, the scientists put their method to the test using real spectral data collected as iron underwent the phase transition.

    “There are not a lot of experimental methods to monitor this transition, which happens at quite high temperatures,” Timoshenko said. “But our collaborators— Alexei Kuzmin, Juris Purans, Arturs Cintins, and Andris Anspoks from the Institute of Solid State Physics of the University of Latvia, my former institution—performed this really nice experiment at the ELETTRA synchrotron in Italy to collect x-ray absorption data on this phase transition for the first time.”

    The neural network was able to extract the relevant structural information from the x-ray absorption spectrum of iron—in particular, the radial distribution function, which is a measure of the separations between atoms and how likely the various separations are. This function, unique for any material, is the key that can unlock the hidden details of the structure, according to Frenkel. It allowed scientists to quantify changes in the density and coordination of iron atoms in the process of their transition from one atomic arrangement to another.

    Additional applications

    In addition to being useful for studying the dynamics of phase changes, this method could be used to monitor the arrangements of nanoparticles in catalysts and other materials, the scientists say.

    “We know that nanoparticles in catalytic materials change their structure in reaction conditions. It’s really important to understand the transitional structure—why it changes, and how that affects catalytic properties and processes,” Timoshenko said.

    Nanoparticles also often take on structures that lie somewhere between crystalline and amorphous, with structural variations between the surface and the bulk. This method should be able to tease apart those differences so scientists can assess their relevance for material performance.

    The method would also be useful for studying heterogeneous materials (which are made from a combination of particles with different sizes and shapes) and isomers of the same particle (which contain the same number of atoms but differ in their arrangements).

    “No technique can image positions of atoms in three dimensions with such precision to tell what’s the difference between their shapes. But if we measure this radial distribution function, there is a chance to tell them apart—and address important questions about the role of heterogeneity in catalysis,” Frenkel said.

    Brookhaven Lab’s role in this work was funded by the U.S. Department of Energy’s Office of Science and by Laboratory Directed Research and Development funds.

    Brookhaven National Laboratory is supported by the Office of Science of the U.S. Department of Energy. The 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, please visit science.energy.gov.

    Follow @BrookhavenLab on Twitter or find us on Facebook.

    • other-fb
    • other-tw
    X
    X
    X
    • Filters

    • × Clear Filters
    Do Alpha Particle Condensates Exist in Oxygen Nuclei?

    Do Alpha Particle Condensates Exist in Oxygen Nuclei?

    Yes. Such condensates, analogous to those in carbon-12, in heavier nuclei could change how we describe certain elements.

    Not All Ions in Tokamaks Go with the Flow

    Not All Ions in Tokamaks Go with the Flow

    Spectroscopic measurements reveal that main ions flow much faster than impurities at the edge of fusion-relevant plasmas.

    Researchers watch molecules in a light-triggered catalyst ring 'like an ensemble of bells'

    Researchers watch molecules in a light-triggered catalyst ring 'like an ensemble of bells'

    An international team has used an X-ray laser at the Department of Energy's SLAC National Accelerator Laboratory to get an incredibly detailed look at what happens to the structure of a model photocatalyst when it absorbs light.

    Measuring the Impossible: X-ray Photoelectron Spectroscopy of Hydrogen and Helium

    Measuring the Impossible: X-ray Photoelectron Spectroscopy of Hydrogen and Helium

    The two most abundant elements in the universe, hydrogen and helium, were previously thought to be impossible to measure by X-ray photoelectron spectroscopy.

    New Model Sheds Light on Key Physics of Magnetic Islands that Can Halt Fusion Reactions

    New Model Sheds Light on Key Physics of Magnetic Islands that Can Halt Fusion Reactions

    Surprisingly, a magnetic island does not necessarily perturb the plasma current in a dangerous way and destroy fusion performance.

    Correlated Nucleons May Solve 35-Year-Old Mystery

    Correlated Nucleons May Solve 35-Year-Old Mystery

    A careful re-analysis of data taken at the Department of Energy's Thomas Jefferson National Accelerator Facility has revealed a possible link between correlated protons and neutrons in the nucleus and a 35-year-old mystery. The data have led to the extraction of a universal function that describes the EMC Effect, the once-shocking discovery that quarks inside nuclei have lower average momenta than predicted, and supports an explanation for the effect. The study has been published in the journal Nature.

    Early "Fossils" Formed by Tectonics, not Life

    Early "Fossils" Formed by Tectonics, not Life

    The 3.7-billion-year-old structures were considered the first evidence for life on the planet; new evidence suggests differently.

    High-Energy X-Ray Bursts from Low-Energy Plasma

    High-Energy X-Ray Bursts from Low-Energy Plasma

    Scientists discover why solar flares produce X-rays; a few electrons avoid collisions and accelerate to produce a microsecond burst.

    Taking Diamond Qubits for a Spin

    Taking Diamond Qubits for a Spin

    Scientists use implanted silicon ions and electricity to increase the spin time of quantum bits, moving closer to the tech needed for quantum networks.

    Story Tips From the Department of Energy's Oak Ridge National Laboratory, February 18, 2019

    Story Tips From the Department of Energy's Oak Ridge National Laboratory, February 18, 2019

    ORNL neutrons investigate novel carbon capture crystals; gleaning valuable Twitter data to quickly map power outages; ORNL's lightweight, heat-shielding graphite foam test yields positive results in fusion reactors; open source software scales up analysis of motor designs to run on supercomputers


    • Filters

    • × Clear Filters
    DOE launches its first lithium-ion battery recycling R&D center: ReCell

    DOE launches its first lithium-ion battery recycling R&D center: ReCell

    The launch of the Energy Department's first lithium-ion battery recycling center, called the ReCell Center, will help the United States grow a globally competitive recycling industry and reduce our reliance on foreign sources of battery materials.

    James Wishart Awarded Maria Skłodowska-Curie Medal

    James Wishart Awarded Maria Skłodowska-Curie Medal

    James Wishart, a chemist at the U.S. Department of Energy's (DOE) Brookhaven National Laboratory, has been awarded the Maria Skłodowska-Curie Medal by the Polish Radiation Research Society (PRRS). The award recognizes his distinguished achievements in the field of radiation chemistry and his long-lasting and productive interactions with Polish scientists.

    Lynbrook High wins 2019 SLAC Regional Science Bowl competition

    Lynbrook High wins 2019 SLAC Regional Science Bowl competition

    Twenty-eight teams from 17 Bay Area high schools faced off Feb. 9 in the SLAC Regional DOE Science Bowl, a series of fast-paced question-and-answer matches that test knowledge in biology, chemistry, physics, earth and space sciences, energy and math. The competition is hosted annually by the Department of Energy's SLAC National Accelerator Laboratory.

    UNLV Among 11 Teams Worldwide To Compete in 2020 Solar Decathlon

    UNLV Among 11 Teams Worldwide To Compete in 2020 Solar Decathlon

    Students to build sustainable home of healing for military veterans for U.S. Department of Energy contest; UNLV competed in 2013 and 2017.

    Three Brookhaven Scientists Named Highly Cited Researchers

    Three Brookhaven Scientists Named Highly Cited Researchers

    Three scientists from the U.S. Department of Energy's (DOE) Brookhaven National Laboratory have been named to the 2018 Highly Cited Researchers List, which recognizes influential researchers whose work ranks in the top one percent of the world's most-cited scientific papers. Brookhaven's Radoslav Adzic, Mark Hybertsen, and Xiao-Qing Yang are among only 4,000 researchers from around the world whom achieved the distinction in 2018.

    New tools in transportation

    New tools in transportation

    A new version of the AFLEET Tool from the U.S. Department of Energy's (DOE) Argonne National Laboratory calculates and compares the costs and environmental benefits of a broad range of alternative fuel technologies. Covering 18 fuel/vehicle technologies, AFLEET Online offers an easy-to-use web-based platform.

    Remote-Control Plasma Physics Experiment is Named One of Top Webcams of 2018

    Remote-Control Plasma Physics Experiment is Named One of Top Webcams of 2018

    EarthCam names remote-control experiment at PPPL one of 25 most interesting Webcams of 2018.

    Jefferson Lab Scientist Awarded Distinguished Lectureship

    Jefferson Lab Scientist Awarded Distinguished Lectureship

    Cynthia Keppel, leader of Jefferson Lab's Halls A&C, has been honored with the APS 2019 Distinguished Lectureship Award on the Applications of Physics.

    Journal Special Issues Honor Chemists Radoslav Adzic and Jan Hrbek

    Journal Special Issues Honor Chemists Radoslav Adzic and Jan Hrbek

    The Journal of the Electrochemical Society and Surface Science recognized the contributions of Brookhaven Lab chemists Radoslav Adzic and Jan Hrbek to electrocatalysis and catalysis.

    Argonne scientist elected as SAE Fellow

    Argonne scientist elected as SAE Fellow

    Scientist Michael Wang from the U.S. Department of Energy's (DOE) Argonne National Laboratory was recently inducted as a Fellow of the professional engineering organization SAE (Society of Automotive Engineers). The organization reserves this prestigious grade of membership for thosewho have made significant contributions to mobility technology and have demonstrated leadership in their field.


    • Filters

    • × Clear Filters
    Do Alpha Particle Condensates Exist in Oxygen Nuclei?

    Do Alpha Particle Condensates Exist in Oxygen Nuclei?

    Yes. Such condensates, analogous to those in carbon-12, in heavier nuclei could change how we describe certain elements.

    Not All Ions in Tokamaks Go with the Flow

    Not All Ions in Tokamaks Go with the Flow

    Spectroscopic measurements reveal that main ions flow much faster than impurities at the edge of fusion-relevant plasmas.

    Measuring the Impossible: X-ray Photoelectron Spectroscopy of Hydrogen and Helium

    Measuring the Impossible: X-ray Photoelectron Spectroscopy of Hydrogen and Helium

    The two most abundant elements in the universe, hydrogen and helium, were previously thought to be impossible to measure by X-ray photoelectron spectroscopy.

    New Model Sheds Light on Key Physics of Magnetic Islands that Can Halt Fusion Reactions

    New Model Sheds Light on Key Physics of Magnetic Islands that Can Halt Fusion Reactions

    Surprisingly, a magnetic island does not necessarily perturb the plasma current in a dangerous way and destroy fusion performance.

    Early "Fossils" Formed by Tectonics, not Life

    Early "Fossils" Formed by Tectonics, not Life

    The 3.7-billion-year-old structures were considered the first evidence for life on the planet; new evidence suggests differently.

    High-Energy X-Ray Bursts from Low-Energy Plasma

    High-Energy X-Ray Bursts from Low-Energy Plasma

    Scientists discover why solar flares produce X-rays; a few electrons avoid collisions and accelerate to produce a microsecond burst.

    Taking Diamond Qubits for a Spin

    Taking Diamond Qubits for a Spin

    Scientists use implanted silicon ions and electricity to increase the spin time of quantum bits, moving closer to the tech needed for quantum networks.

    Newly Discovered Design Rules Lead to Better Fuel Cell Catalyst

    Newly Discovered Design Rules Lead to Better Fuel Cell Catalyst

    Optimized oxides made from common metals use less energy and show the potential of new design approach.

    Too Close for Comfort: Nanoparticles Need Some Space to Transfer Energy

    Too Close for Comfort: Nanoparticles Need Some Space to Transfer Energy

    Particle crowding interferes with moving energy efficiently along promising molecular chains.

    Atomic Snapshots of Photosynthesis

    Atomic Snapshots of Photosynthesis

    Scientists catch details with atomic resolution, potentially helping design systems to use sunlight and water to produce fuels.


    Spotlight

    Lynbrook High wins 2019 SLAC Regional Science Bowl competition
    Wednesday February 13, 2019, 02:05 PM

    Lynbrook High wins 2019 SLAC Regional Science Bowl competition

    SLAC National Accelerator Laboratory

    Equipping the next generation for a technological revolution
    Thursday January 24, 2019, 01:05 PM

    Equipping the next generation for a technological revolution

    Argonne National Laboratory

    Chemistry intern inspired by Argonne's real-world science
    Friday January 18, 2019, 05:05 PM

    Chemistry intern inspired by Argonne's real-world science

    Argonne National Laboratory

    Chasing a supernova
    Friday January 18, 2019, 04:05 PM

    Chasing a supernova

    Argonne National Laboratory

    Argonne intern streamlines the beamline
    Tuesday January 08, 2019, 02:05 PM

    Argonne intern streamlines the beamline

    Argonne National Laboratory

    Research on Light-Matter Interaction Could Lead to Improved Electronic and Optoelectronic Devices
    Thursday October 11, 2018, 04:00 PM

    Research on Light-Matter Interaction Could Lead to Improved Electronic and Optoelectronic Devices

    Rensselaer Polytechnic Institute (RPI)

    Innovating Our Energy Future
    Wednesday October 03, 2018, 07:05 PM

    Innovating Our Energy Future

    Oregon State University, College of Engineering

    Physics graduate student takes her thesis research to a Department of Energy national lab
    Tuesday October 02, 2018, 03:05 PM

    Physics graduate student takes her thesis research to a Department of Energy national lab

    University of Alabama at Birmingham

    Friday September 21, 2018, 01:05 PM

    "Model" students enjoy Argonne campus life

    Argonne National Laboratory

    Writing Code for a More Skilled and Diverse STEM Workforce
    Thursday September 06, 2018, 01:05 PM

    Writing Code for a More Skilled and Diverse STEM Workforce

    Brookhaven National Laboratory

    New graduate student summer school launches at Princeton Plasma Physics Laboratory
    Tuesday September 04, 2018, 11:30 AM

    New graduate student summer school launches at Princeton Plasma Physics Laboratory

    Princeton Plasma Physics Laboratory

    The Gridlock State
    Friday August 31, 2018, 06:05 PM

    The Gridlock State

    California State University (CSU) Chancellor's Office

    Meet Jasmine Hatcher and Trishelle Copeland-Johnson
    Friday August 31, 2018, 02:05 PM

    Meet Jasmine Hatcher and Trishelle Copeland-Johnson

    Brookhaven National Laboratory

    Argonne hosts Modeling, Experimentation and Validation Summer School
    Friday August 24, 2018, 11:05 AM

    Argonne hosts Modeling, Experimentation and Validation Summer School

    Argonne National Laboratory

    Students affected by Hurricane Maria bring their research to SLAC
    Wednesday August 22, 2018, 01:05 PM

    Students affected by Hurricane Maria bring their research to SLAC

    SLAC National Accelerator Laboratory

    Brookhaven Lab Pays Tribute to 2018 Summer Interns
    Wednesday August 22, 2018, 10:05 AM

    Brookhaven Lab Pays Tribute to 2018 Summer Interns

    Brookhaven National Laboratory

    Changing How Buildings Are Made
    Monday August 20, 2018, 12:05 PM

    Changing How Buildings Are Made

    Washington University in St. Louis

    CSUMB Selected to Host Architecture at Zero Competition in 2019
    Thursday August 16, 2018, 12:05 PM

    CSUMB Selected to Host Architecture at Zero Competition in 2019

    California State University, Monterey Bay

    Department of Energy Invests $64 Million in Advanced Nuclear Technology
    Friday July 20, 2018, 03:00 PM

    Department of Energy Invests $64 Million in Advanced Nuclear Technology

    Rensselaer Polytechnic Institute (RPI)

    Professor Miao Yu Named the Priti and Mukesh Chatter '82 Career Development Professor
    Thursday July 19, 2018, 05:00 PM

    Professor Miao Yu Named the Priti and Mukesh Chatter '82 Career Development Professor

    Rensselaer Polytechnic Institute (RPI)

    2018 RHIC & AGS Annual Users' Meeting: 'Illuminating the QCD Landscape'
    Tuesday July 03, 2018, 11:05 AM

    2018 RHIC & AGS Annual Users' Meeting: 'Illuminating the QCD Landscape'

    Brookhaven National Laboratory

    Argonne welcomes <em>The Martian</em> author Andy Weir
    Friday June 29, 2018, 06:05 PM

    Argonne welcomes The Martian author Andy Weir

    Argonne National Laboratory

    Creating STEM Knowledge and Innovations to Solve Global Issues Like Water, Food, and Energy
    Monday June 18, 2018, 09:55 AM

    Creating STEM Knowledge and Innovations to Solve Global Issues Like Water, Food, and Energy

    Illinois Mathematics and Science Academy (IMSA)

    Professor Emily Liu Receives $1.8 Million DoE Award for Solar Power Systems Research
    Friday June 15, 2018, 10:00 AM

    Professor Emily Liu Receives $1.8 Million DoE Award for Solar Power Systems Research

    Rensselaer Polytechnic Institute (RPI)

    Celebrating 40 years of empowerment in science
    Thursday June 07, 2018, 03:05 PM

    Celebrating 40 years of empowerment in science

    Argonne National Laboratory

    Introducing Graduate Students Across the Globe to Photon Science
    Monday May 07, 2018, 10:30 AM

    Introducing Graduate Students Across the Globe to Photon Science

    Brookhaven National Laboratory

    Students from Massachusetts and Washington Win DOE's 28th National Science Bowl(r)
    Wednesday May 02, 2018, 04:05 PM

    Students from Massachusetts and Washington Win DOE's 28th National Science Bowl(r)

    Department of Energy, Office of Science

    The Race for Young Scientific Minds
    Thursday April 12, 2018, 07:05 PM

    The Race for Young Scientific Minds

    Argonne National Laboratory

    Q&A: Al Ashley Reflects on His Efforts to Diversify SLAC and Beyond
    Wednesday March 14, 2018, 02:05 PM

    Q&A: Al Ashley Reflects on His Efforts to Diversify SLAC and Beyond

    SLAC National Accelerator Laboratory

    Insights on Innovation in Energy, Humanitarian Aid Highlight UVA Darden's Net Impact Week
    Thursday February 15, 2018, 12:05 PM

    Insights on Innovation in Energy, Humanitarian Aid Highlight UVA Darden's Net Impact Week

    University of Virginia Darden School of Business

    Ivy League Graduate, Writer and Activist with Dyslexia Visits CSUCI to Reframe the Concept of Learning Disabilities
    Friday February 09, 2018, 11:05 AM

    Ivy League Graduate, Writer and Activist with Dyslexia Visits CSUCI to Reframe the Concept of Learning Disabilities

    California State University, Channel Islands

    Photographer Adam Nadel Selected as Fermilab's New Artist-in-Residence for 2018
    Wednesday January 17, 2018, 12:05 PM

    Photographer Adam Nadel Selected as Fermilab's New Artist-in-Residence for 2018

    Fermi National Accelerator Laboratory (Fermilab)

    Fermilab Computing Partners with Argonne, Local Schools for Hour of Code
    Wednesday January 17, 2018, 12:05 PM

    Fermilab Computing Partners with Argonne, Local Schools for Hour of Code

    Fermi National Accelerator Laboratory (Fermilab)

    Q&A: Sam Webb Teaches X-Ray Science from a Remote Classroom
    Wednesday December 20, 2017, 01:05 PM

    Q&A: Sam Webb Teaches X-Ray Science from a Remote Classroom

    SLAC National Accelerator Laboratory

    The Future of Today's Electric Power Systems
    Monday December 18, 2017, 01:05 PM

    The Future of Today's Electric Power Systems

    Rensselaer Polytechnic Institute (RPI)

    Supporting the Development of Offshore Wind Power Plants
    Monday December 18, 2017, 12:05 PM

    Supporting the Development of Offshore Wind Power Plants

    Rensselaer Polytechnic Institute (RPI)

    Stairway to Science
    Tuesday October 03, 2017, 01:05 PM

    Stairway to Science

    Argonne National Laboratory

    After-School Energy Rush
    Thursday September 28, 2017, 12:05 PM

    After-School Energy Rush

    Argonne National Laboratory

    Bringing Diversity Into Computational Science Through Student Outreach
    Thursday September 28, 2017, 10:05 AM

    Bringing Diversity Into Computational Science Through Student Outreach

    Brookhaven National Laboratory

    From Science to Finance: SLAC Summer Interns Forge New Paths in STEM
    Thursday September 21, 2017, 03:05 PM

    From Science to Finance: SLAC Summer Interns Forge New Paths in STEM

    SLAC National Accelerator Laboratory

    Students Discuss 'Cosmic Opportunities' at 45th Annual SLAC Summer Institute
    Thursday September 07, 2017, 02:05 PM

    Students Discuss 'Cosmic Opportunities' at 45th Annual SLAC Summer Institute

    SLAC National Accelerator Laboratory

    Binghamton University Opens $70 Million Smart Energy Building
    Thursday August 31, 2017, 05:05 PM

    Binghamton University Opens $70 Million Smart Energy Building

    Binghamton University, State University of New York

    Widening Horizons for High Schoolers with Code
    Wednesday August 23, 2017, 05:05 PM

    Widening Horizons for High Schoolers with Code

    Argonne National Laboratory

    Rensselaer Polytechnic Institute Graduates Urged to Embrace Change at 211th Commencement
    Saturday May 20, 2017, 12:05 PM

    Rensselaer Polytechnic Institute Graduates Urged to Embrace Change at 211th Commencement

    Rensselaer Polytechnic Institute (RPI)

    ORNL, University of Tennessee Launch New Doctoral Program in Data Science
    Monday May 15, 2017, 01:05 PM

    ORNL, University of Tennessee Launch New Doctoral Program in Data Science

    Oak Ridge National Laboratory





    Showing results

    0-4 Of 2215