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    • 2018-07-02 16:05:11
    • Article ID: 696955

    X-Ray Experiment Confirms Theoretical Model for Making New Materials

    By observing changes in materials as they're being synthesized, scientists hope to learn how they form and come up with recipes for making the materials they need for next-gen energy technologies.

    • Credit: Greg Stewart/SLAC National Accelerator Laboratory

      In an experiment at SLAC, scientists loaded ingredients for making a material into a thin glass tube and used X-rays (top left) to observe the phases it went through (shown in bubbles) as it was forming. The experiment verified theoretical predictions made by scientists at Berkeley Lab with the help of supercomputers (right).

    • Credit: Greg Stewart/SLAC National Accelerator Laboratory

      In an experiment at SLAC, scientists loaded ingredients for making a material into a thin glass tube and used X-rays (top left) to observe the phases it went through (shown in bubbles) as it was forming. The experiment verified theoretical predictions made by scientists at Berkeley Lab with the help of supercomputers (right).

    Over the last decade, scientists have used supercomputers and advanced simulation software to predict hundreds of new materials with exciting properties for next-generation energy technologies.

    Now they need to figure out how to make them.

    To predict the best recipe for making a material, they first need a better understanding of how it forms, including all the intermediate phases it goes through along the way – some of which may be useful in their own right.

    Now experiments at the Department of Energy’s SLAC National Accelerator Laboratory have confirmed the predictive power of a new computational approach to materials synthesis. Researchers say that this approach, developed at the DOE’s Lawrence Berkeley National Laboratory, could streamline the creation of novel materials for solar cells, batteries and other sustainable technologies.

    “In the last 10 years, computational scientists have gotten really good at predicting the properties of new materials, but not so good at telling experimentalists like me how to make them,” said Michael Toney, a distinguished staff scientist at SLAC. “The theoretical framework developed at Berkeley Lab can help guide us in thinking about ways to synthesize and test these promising materials.”

    This team described their findings June 29 in Nature Communications.

    Metastable Materials

    “Most theoretical approaches are great for predicting the endpoints of a reaction – what chemicals you start with, and what material you get at the end,” said study co-author Laura Schelhas, an associate staff scientist with SLAC’s Applied Energy Program. “But other interesting materials that form along the reaction pathway are often overlooked.”

    These intermediate materials are said to exist in a state of metastability.

    “Materials always want to be in their lowest-energy phase or ground state,” Schelhas explained. “Materials in a metastable state are higher in energy and will eventually transition to the more stable ground state. A diamond, for example, is a metastable state of carbon that will revert to its ground state, graphite, over millions of years.”

    During synthesis, materials can crystallize into a series of metastable phases – some lasting only a few minutes, others persisting for hours. Some of these phases have properties that are potentially useful for technological applications. Others may block the formation of a material you want to make. Scientists want to isolate the useful phases and avoid creating the undesirable ones.

    Co-authors Wenhao Sun and Gerbrand Ceder at Berkeley Lab and Daniil Kitchaev of the Massachusetts Institute of Technology recently developed a theoretical model to predict which metastable phases a material will form during synthesis.

    “The key insight is to consider influences other than temperature and pressure that can affect a material’s formation,” Sun said. “For example, at a very small scale, surface energy is important, and impurities that materials take up from the surrounding environment can stabilize some types of crystalline structures. We developed a theory to quantify how these factors govern the formation of metastable phases, and then worked with SLAC to design an experiment to test it.”

    The experiment, conducted at SLAC’s Stanford Synchrotron Radiation Lightsource (SSRL), focused on manganese oxide, a compound whose formation can involve a variety of metastable crystalline structures. Some of these metastable structures are useful for battery applications or catalysis.

    “Although manganese oxide has been widely studied, we still don’t have a good understanding of how to make specific metastable phases of the material,” Toney said. “Figuring out why certain recipes favor certain metastable structures will help us predict recipes for synthesizing not just this material, but others as well.”

    Theory vs. Experiment

    Sun and Schelhas designed an experiment to carefully manipulate a single ingredient in a recipe for making manganese oxide and track its effect on the formation of metastable crystals.

    SLAC scientists led by postdoctoral researcher Bor-Rong Chen used powerful X-ray beams at SSRL to observe the chemical reaction as it happened.

    “It’s pretty simple,” Schelhas said. “We load up manganese salts and other reaction materials into a small glass capillary, seal it and heat it. Then we shoot X-rays through the capillary while the reaction is occurring and watch the signal that reflects off the crystals. That signal allows us to determine the atomic structure of each metastable phase as it forms.”

    At first, the metastable phases identified by X-ray diffraction didn’t seem to match the theoretical predictions, Chen said.

    “We worked with the theorists at Berkeley Lab to retool the model,” she said, “and arrived at some explanations for why certain metastable phases might be skipped in a reaction, or why they might persist longer than we anticipated.”

    To continue developing their understanding of synthesis, the researchers plan to conduct experiments on more complicated materials.

    “This work marks only the initial steps in a much longer journey towards a predictive theory of materials synthesis,” Sun said. “Our goal is to build a powerful toolkit to design recipes for making exactly the materials we want.”

    The team also found that they could stop the reaction at the point where a metastable material has formed, which will make it possible to test those materials for desirable properties in future studies, Schelhas said.

    “We’re starting to push science into a new space in terms of understanding how you go about synthesis,” she added. “Predictive models have the potential to profoundly alter the way that materials design is done. That could greatly speed up the adoption of more advanced materials in areas like photovoltaics, batteries, thermoelectrics and a whole host of other sustainable technologies.”

    Other co-authors of the study are from the Colorado School of Mines and the DOE’s National Renewable Energy Laboratory.

    SSRL is a DOE Office of Science user facility. Funding for this work came from the Center for Next Generation of Materials Design, an Energy Frontier Research Center led by DOE’s National Renewable Energy Laboratory and funded by the DOE Office of Science.


    SLAC is a multi-program laboratory exploring frontier questions in photon science, astrophysics, particle physics and accelerator research. Located in Menlo Park, Calif., SLAC is operated by Stanford University for the U.S. Department of Energy's Office of Science.

    SLAC National Accelerator 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. 

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    Researchers switch material from one state to another with a single flash of light

    Scientists from the Department of Energy's SLAC National Accelerator Laboratory and the Massachusetts Institute of Technology have demonstrated a surprisingly simple way of flipping a material from one state into another, and then back again, with single flashes of laser light.

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    Pushing the (Extra Cold) Frontiers of Superconducting Science

    Ames Laboratory has developed a method to measure magnetic properties of superconducting and magnetic materials that exhibit unusual quantum behavior at very low temperatures in high magnetic fields.

    Scientists Find Unusual Behavior in Topological Material

    Argonne scientists have identified a new class of topological materials made by inserting transition metal atoms into the atomic lattice of a well-known two-dimensional material.

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    New research reveals an unexpected benefit of large-scale offshore wind farms: the ability to lessen precipitation from hurricanes.

    New simulations confirm efficiency of waste-removal process in plasma device

    PPPL scientists have found evidence suggesting that a process could remove the unwanted ash produced during fusion reactions and make the fusion processes more efficient within a type of fusion facility known as a field-reversed configuration device.

    How Animals Use Their Tails to Swish and Swat Away Insects

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    Missing gamma-ray blobs shed new light on dark matter, cosmic magnetism

    Scientists, including researchers from the Department of Energy's SLAC National Accelerator Laboratory, have compiled the most detailed catalog of such blobs using eight years of data collected with the Large Area Telescope (LAT) on NASA's Fermi Gamma-Ray Space Telescope. The blobs, including 19 gamma-ray sources that weren't known to be extended before, provide crucial information on how stars are born, how they die, and how galaxies spew out matter trillions of miles into space.


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    Engineering professor receives Department of Energy grant

    New Mexico State University Department of Civil Engineering Assistant Professor Ehsan Dehghan Niri has received a United States Department of Energy grant. This is a three-year award for $400,000 and is a collaboration with Arizona State University.

    AVS and AIP Publishing Expand Partnership to Launch AVS Quantum Science

    AIP Publishing and AVS: Science and Technology of Materials, Interfaces, and Processing (AVS) today announced an agreement to publish AVS Quantum Science, a new online interdisciplinary journal. The announcement coincides with the AVS 65th International Symposium & Exhibition in Long Beach, California, from October 21-26, 2018.

    Prototype Solar Energy, Battery Systems to Fuel Commercialization

    Designing, building and testing prototype systems that show how renewable energy can power devices, such as a weather and soil sensor station, can help bridge the gap between basic science research and commercialization.

    Argonne to Advance High Performance Computing in Manufacturing

    Argonne awarded funding to partner with Industry to advance the use of high performance computing in manufacturing.

    "Invisible Glass" Wins 2018 Create the Future Design Contest Grand Prize

    Scientists from the Center for Functional Nanomaterials developed a technique for making nonreflecting glass, silicon, and plastic surfaces.

    Missouri S&T researchers win multimillion dollar grant to build fast-charging stations for electric cars

    Researchers from Missouri S&T and three private companies will combine their expertise to create charging stations for electric vehicles that could charge a car in less than 10 minutes - matching the time it takes to fill up a conventional vehicle with gasoline."The big problem with electric vehicles is range, and it's not so much range as range anxiety.

    Making batteries store more energy, last longer

    A new solid polymer electrolyte may help make cell phone batteries store more energy and last longer.

    Three Brookhaven Lab Scientists Named Fellows of American Physical Society

    The American Physical Society (APS), the world's largest physics organization, has elected three scientists from the U.S. Department of Energy's (DOE) Brookhaven National Laboratory as 2018 APS fellows.

    Southern Research first to win accreditation under ISO 14034

    Southern Research has become the first organization in the United States to earn accreditation under ISO 14034, a new international standard for evaluating and verifying environmental technologies that was recently adopted by the American National Standards Institute.

    Kawtar Hafidi to head Physical Sciences and Engineering directorate at Argonne

    Physicist Kawtar Hafidi has been appointed Associate Laboratory Director, Physical Sciences and Engineering at the U.S. Department of Energy's (DOE) Argonne National Laboratory.


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    Cryocooler Cools an Accelerator Cavity

    Researchers demonstrated cryogen-free operation of a superconducting radio-frequency cavity that might ease barriers to its use in societal applications.

    Shining Light on the Separation of Rare Earth Metals

    New studies identify key molecular characteristics to potentially separate rare earth metals cleanly and efficiently with light.

    Placing Atoms for Optimum Catalysts

    Precise positioning of oxygens could help engineer faster, more efficient energy-relevant chemical transformations.

    How to Make Soot and Stardust

    Scientists unlock mystery that could help reduce emissions of fine particles from combustion engines and other sources.

    Breaking the Symmetry Between Fundamental Forces

    Scientists improve our understanding of the relationship between fundamental forces by re-creating the earliest moments of the universe.

    Water Plays Unexpected Role in Forming Minerals

    Water molecules line up tiny particles to attach and form minerals; understanding how this happens impacts energy extraction and storage along with waste disposal.

    Heavy Particles Get Caught Up in the Flow

    First direct measurement show how heavy particles containing a charm quark get caught up in the flow of early universe particle soup.

    Seeing Between the Atoms

    New detector enables electron microscope imaging at record-breaking resolution.

    Scaling Up Single-Crystal Graphene

    New method can make films of atomically thin carbon that are over a foot long.

    Discovered: Optimal Magnetic Fields Suppress Instabilities in Tokamak Plasmas

    U.S. and Korean scientists show how to find and use beneficial 3-D field perturbations to stabilize dangerous edge-localized modes in plasma.


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