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.
    • 2019-03-28 14:05:34
    • Article ID: 710405

    ORNL investigates complex uranium oxides with help from CADES resources

    • Credit: Jason Richards/Oak Ridge National Laboratory

      ORNL staff members (from left) Ashley Shields, Michael Galloway, Ketan Maheshwari and Andrew Miskowiec are collaborating on a project focused on predicting and analyzing crystal structures of new uranium oxide phases.

    Scientists at the Department of Energy’s Oak Ridge National Laboratory are working to understand both the complex nature of uranium and the various oxide forms it can take during processing steps that might occur throughout the nuclear fuel cycle. An improved understanding of uranium oxides, which fuel the vast majority of the U.S nuclear power fleet, could lead to the development of improved fuels or waste storage materials.

    ORNL researchers approached this problem computationally with help from the lab’s Compute and Data Environment for Science (CADES). Through CADES, ORNL staff members have access to computing resources that engineers tailor to specific projects, enabling management and analysis of massive datasets too cumbersome to tackle otherwise.

    Amorphous uranium oxides are common, but the lack of a consistent structural order within them can be difficult to model. To address this challenge and accelerate the process of identifying novel uranium oxide phases, scientists in ORNL’s Nuclear Security Advanced Technologies Group evaluated the energy of 4,600 different potential crystal structures of uranium oxide compositions.

    Using genetic algorithms—computational tools designed to efficiently solve problems according to the theory of natural selection—the team studied these structures on a CADES high-performance computing cluster called Metis, a two-cabinet Cray XK7 system.

    This method helped them build statistical relationships between structural stability and the local uranium environment, two factors that affect the crystallinity of solid forms. Interpreting this information could lead to a more concrete understanding of how crystalline and amorphous uranium materials form in the nuclear fuel cycle.

    “Our main goal is to try to understand some of these amorphous phases for uranium oxides,” said Ashley Shields, an ORNL postdoctoral associate. “They arise during the nuclear fuel cycle and are difficult to study, but we hope that our computational approach will help us better characterize samples of these materials.”

    After determining that the project required a significant amount of computing power, CADES personnel provided Shields and her team with exclusive access to the entire Metis system for 15 days to evaluate these structures using the Universal Structure Predictor Evolutionary Xrystallography (USPEX) software package and the Vienna ab initio Simulation Package (VASP). 

    “Given the sheer number of calculations we had to execute to build this database of structures, we really needed the help of the CADES team,” Shields said. “Without their support, as well as recent advances in computing power and research from other groups to develop genetic algorithms specifically applied to structure prediction problems, this project wouldn’t have been possible.”

    Shields and her team identified a potentially stable crystalline phase for a material, U2O7,which has only been observed experimentally as an amorphous phase. To learn more about this phase, they studied 2,700 possible crystal geometries for U2O7 in addition to the 4,600 original structures. Their findings are published in Optical Materials.

    Because an amorphous U2O7 material can be made from amorphous UO3, NSAT’s Andrew Miskowiec and Jennifer Niedziela led experiments aiming to crystallize U2Ofrom samples of UO3. To support this effort, Shields compared the simulated effects of pressure on known phases of UOand the predicted U2Ostructure, identifying pressures where experimentally observable structural changes may take place.

    “We haven’t found crystalline U2O7 in the lab yet, but what we did find was really unusual pressure behavior in amorphous UO3, which led us to some really interesting physics that we’re still working to fully understand,” Shields said.

    Despite lacking definitive proof of crystalline U2O7’s existence, the team noted features in the predicted structure that correspond well with features in amorphous U2O7. They identified potential coordination geometries, or atomic patterns, in line with the material. Most striking among these observations was the discovery of peroxide units in the predicted structure.

    “It’s already proven useful to have this database of structures because clearly just looking at known crystalline phases for one material like UO3 does not provide enough information to explain all the behaviors of an amorphous sample of the same material,” Shields said.

    Linux Systems Engineer Ketan Maheshwari and Computer Systems Analyst Michael Galloway of CADES helped set up the computational components involved in the project, from modifying source code to make USPEX run more efficiently on Metis to creating post-processing scripts—tiny operations that extract information from computational results—to decipher scientific output.

    “To help the team run at such a large scale and successfully use GPUs, we installed and tested VASP at scale on Metis and troubleshot the jobs as needed to ensure the work was done in a timely and efficient manner,” Maheshwari said.

    Shields anticipates that this ongoing project will continue for at least another year and looks forward to other studies that apply machine learning and artificial intelligence concepts to uranium chemistry research. Currently, she is compiling a similar database composed of uranium fluorides, another key subset of materials involved in the nuclear fuel cycle.

    Sponsors for this project include the National Nuclear Security Administration within DOE and the National Technical Nuclear Forensics Center within the US Department of Homeland Security.

    UT-Battelle LLC manages ORNL for the Department of Energy’s Office of Science, the single largest supporter of basic research in the physical sciences in the United States. The Office of Science is working to address some of the most pressing challenges of our time. For more information, please visit https://science.energy.gov/.Elizabeth Rosenthal

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

    • × Clear Filters
    A New Collider Concept Would Take Quantum Theories to an Extreme

    A New Collider Concept Would Take Quantum Theories to an Extreme

    A new idea for smashing beams of elementary particles into one another could reveal how light and matter interact under extreme conditions that may exist on the surfaces of exotic astrophysical objects, in powerful cosmic light bursts and star explosions, in next-generation particle colliders and in hot, dense fusion plasma.

    Unexpected observation of ice at low temperature, high pressure questions ice, water theory

    Unexpected observation of ice at low temperature, high pressure questions ice, water theory

    Scientists at Oak Ridge National Laboratory studying super-cold states of water discovered a pathway to the unexpected formation of dense, crystalline phases of ice thought to exist beyond Earth's limits. Their findings, reported in Nature, challenge accepted theories and could lead to better understanding of ice found on other planets, moons and elsewhere in space.

    New Argonne Battery Design Offers ​"Solid" Advantage

    New Argonne Battery Design Offers ​"Solid" Advantage

    In a new study from the U.S. Department of Energy's (DOE) Argonne National Laboratory, researchers have identified a new boundary layer that emerges between a lithium metal anode and a lithium transition metal oxide (LLZO) electrolyte, potentially leading to improved battery stability.

    Laser Focus Shines Light on How Nanoparticles Form

    Laser Focus Shines Light on How Nanoparticles Form

    Titan supercomputer tells origin story of nanoparticle size distributions with large-scale simulations.

    In a first, researchers identify reddish coloring in an ancient fossil - a 3-million-year-old mouse

    In a first, researchers identify reddish coloring in an ancient fossil - a 3-million-year-old mouse

    Researchers have for the first time detected chemical traces of red pigment in an ancient fossil - an exceptionally well-preserved mouse, not unlike today's field mice, that roamed the fields of what is now the German village of Willershausen around 3 million years ago.

    Improving Isotope Supply for a Cancer-Fighting Drug

    Improving Isotope Supply for a Cancer-Fighting Drug

    Production of actinium-227 ramps up for use in a drug to fight prostate cancer that has spread to bone.

    Extracting Signs of the Elusive Neutrino

    Extracting Signs of the Elusive Neutrino

    Scientists use software to "develop" images that trace neutrinos' interactions in a bath of cold liquid argon.

    Machine learning speeds modeling of experiments aimed at capturing fusion energy on Earth to rapidly predict behavior of plasma that fuels fusion reactions

    Machine learning speeds modeling of experiments aimed at capturing fusion energy on Earth to rapidly predict behavior of plasma that fuels fusion reactions

    Release describes application of machine learning form of artificial intelligence to predict the behavior of fusion plasma.

    Record-shattering underwater sound

    Record-shattering underwater sound

    A team of researchers has produced a record-shattering underwater sound with an intensity that eclipses that of a rocket launch. The intensity was equivalent to directing the electrical power of an entire city onto a single square meter, resulting in sound pressures above 270 decibels.

    CosmoGAN: Training a Neural Network to Study Dark Matter

    CosmoGAN: Training a Neural Network to Study Dark Matter

    A Berkeley Lab-led research group is using a deep learning method known as generative adversarial networks to enhance the use of gravitational lensing in the study of dark matter.


    • Filters

    • × Clear Filters
    Ames Laboratory names James Morris Chief Research Officer

    Ames Laboratory names James Morris Chief Research Officer

    Dr. James Morris has been named Chief Research Officer at the Department of Energy's (DOE) Ames Laboratory. His appointment follows an extensive search and will be effective June 17, 2019.

    Four scientists at PPPL awarded national and international honors

    Four scientists at PPPL awarded national and international honors

    Feature profiles four PPPL scientists who have received high honors.

    Brookhaven's Mircea Cotlet Named a Battelle "Inventor of the Year"

    Brookhaven's Mircea Cotlet Named a Battelle "Inventor of the Year"

    The global science and technology organization Battelle recognized materials scientist Mircea Cotlet of Brookhaven Lab's Center for Functional Nanomaterials for his research in applying self-assembly methods to control the interfaces between nanomaterials and other light-interacting components.

    Berkeley Lab Project to Pinpoint Methane 'Super Emitters'

    Berkeley Lab Project to Pinpoint Methane 'Super Emitters'

    Methane, a potent greenhouse gas that traps about 30 times more heat than carbon dioxide, is commonly released from rice fields, dairies, landfills, and oil and gas facilities - all of which are plentiful in California. Now Berkeley Lab has been awarded $6 million by the state to find "super emitters" of methane in an effort to quantify and potentially mitigate methane emissions.

    Cryogenics equipment maker licenses ORNL auto-fill method for more efficient liquid helium use

    Cryogenics equipment maker licenses ORNL auto-fill method for more efficient liquid helium use

    Advanced Research Systems has licensed an ORNL technology designed to automatically refill liquid helium used in laboratory equipment for low-temperature scientific experiments, which will reduce downtime, recover more helium and increase overall efficiency.

    New Argonne coating could have big implications for lithium batteries

    New Argonne coating could have big implications for lithium batteries

    In a new discovery, scientists at the U.S. Department of Energy's (DOE) Argonne National Laboratory have developed a new cathode coating by using an oxidative chemical vapor deposition technique. The new coating can keep the battery's cathode electrically and ionically conductive and ensures that the battery stays safe after many cycles.

    Argonne's Chain Reaction Innovations appoints first advisory council

    Argonne's Chain Reaction Innovations appoints first advisory council

    World-class energy leaders will offer their expertise to Chain Reaction Innovations (CRI), the entrepreneurship program at the U.S. Department of Energy's Argonne National Laboratory, as part of a new Advisory Council announced today. CRI has named 14 Advisory Council members, including investors, industry experts and business executives, to help guide its growth and strategy.

    ORNL, Lincoln Electric to Advance Large-Scale Metal Additive Manufacturing Technology

    ORNL, Lincoln Electric to Advance Large-Scale Metal Additive Manufacturing Technology

    The new agreement builds upon ORNL and Lincoln Electric's previous developments by extending additive technology to new materials, leveraging data analytics and enabling rapid manufacture of metal components in excess of 100 pounds per hour.

    Students from Minnesota and Massachusetts Win DOE's 29th National Science Bowl(r)

    Students from Wayzata High School in Plymouth, Minnesota, won the 2019 U.S. Department of Energy (DOE) National Science Bowl(r) (NSB) today in Washington, D.C. In the middle school competition, students from Jonas Clarke Middle School in Lexington, Massachusetts, took home first place.

    Five new innovators join Chain Reaction Innovations in third cohort

    Five new innovators join Chain Reaction Innovations in third cohort

    Five new innovators will be joining Chain Reaction Innovations (CRI), the entrepreneurship program at the U.S. Department of Energy's (DOE's) Argonne National Laboratory, as part of the elite program's third cohort. Announced on Monday, April 22, these innovators were selected following an extensive national solicitation process and two-part pitch competition, with reviews from industry experts, investors, scientists and engineers.


    • Filters

    • × Clear Filters
    Laser Focus Shines Light on How Nanoparticles Form

    Laser Focus Shines Light on How Nanoparticles Form

    Titan supercomputer tells origin story of nanoparticle size distributions with large-scale simulations.

    Improving Isotope Supply for a Cancer-Fighting Drug

    Improving Isotope Supply for a Cancer-Fighting Drug

    Production of actinium-227 ramps up for use in a drug to fight prostate cancer that has spread to bone.

    Extracting Signs of the Elusive Neutrino

    Extracting Signs of the Elusive Neutrino

    Scientists use software to "develop" images that trace neutrinos' interactions in a bath of cold liquid argon.

    Slow Charge Generation Plays Big Role in Model Material for Solar Cells

    Slow Charge Generation Plays Big Role in Model Material for Solar Cells

    Insight about energy flow in copper-based material could aid in creating efficient molecular electronics.

    Capturing Energy Flow in a Plasma by Measuring Scattered Light

    Capturing Energy Flow in a Plasma by Measuring Scattered Light

    First measurements of heat flux in plasmas experientially sheds light on models relying on classical thermal transport.

    Artificial Intelligence and Deep Learning Accelerate Efforts to Develop Clean, Virtually Limitless Fusion Energy

    Artificial Intelligence and Deep Learning Accelerate Efforts to Develop Clean, Virtually Limitless Fusion Energy

    The Fusion Recurrent Neural Network reliably forecasts disruptive and destructive events in tokamaks.

    Spin Flipper Upends Protons

    Spin Flipper Upends Protons

    The spin direction of protons was reversed, for the first time, using a nine-magnet device, potentially helping tease out details about protons that affect medical imaging and more.

    Splitting Water Fast! Catalyst Works Faster than Mother Nature

    Splitting Water Fast! Catalyst Works Faster than Mother Nature

    Design principles lead to a catalyst that splits water in a low pH environment, vital for generating solar fuels.

    Sea Quark Spin Surprise!

    Sea Quark Spin Surprise!

    Antiquark spin contribution to proton spin depends on flavor, which could help unlock secrets about the nuclear structure of atoms that make up nearly all visible matter in our universe.

    The Weak Side of the Proton

    The Weak Side of the Proton

    A precision measurement of the proton's weak charge narrows the search for new physics.


    Spotlight

    ILSAMP Symposium showcases benefits for diverse students, STEM pipeline
    Monday May 20, 2019, 12:05 PM

    ILSAMP Symposium showcases benefits for diverse students, STEM pipeline

    Argonne National Laboratory

    Integrating Scientific Computing into Science Curricula
    Monday May 13, 2019, 11:05 AM

    Integrating Scientific Computing into Science Curricula

    Brookhaven National Laboratory

    Students from Minnesota and Massachusetts Win DOE's 29th National Science Bowl(r)
    Monday April 29, 2019, 02:05 PM

    Students from Minnesota and Massachusetts Win DOE's 29th National Science Bowl(r)

    Department of Energy, Office of Science

    DOE's Science Graduate Student Research Program Selects 70 Students to Pursue Research at DOE Laboratories
    Friday April 12, 2019, 03:05 PM

    DOE's Science Graduate Student Research Program Selects 70 Students to Pursue Research at DOE Laboratories

    Department of Energy, Office of Science

    Young Women's Conference in STEM seeks to change the statistics one girl at a time
    Thursday March 28, 2019, 03:05 PM

    Young Women's Conference in STEM seeks to change the statistics one girl at a time

    Princeton Plasma Physics Laboratory

    Students team with Argonne scientists and engineers to learn about STEM careers
    Tuesday March 12, 2019, 05:05 PM

    Students team with Argonne scientists and engineers to learn about STEM careers

    Argonne National Laboratory

    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





    Showing results

    0-4 Of 2215