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    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.
    • 2017-11-06 16:05:02
    • Article ID: 684701

    The Flat and the Curious

    • Credit: Joseph Insley / Argonne National Laboratory

      A snapshot of silicene (shown in yellow), a 2-D material made up of silicon atoms, as it grows on iridium substrate (shown in red). The image was taken from a molecular dynamics simulation, which Argonne researchers used to predict the growth and evolution of silicene.

    The remarkable properties of 2-D materials — made up of a single layer of atoms — have made them among the most intensely studied materials of our time. They have the potential to usher in a new generation of improved electronics, batteries and sensory devices, among other applications.

    One obstacle to realizing applications of these materials is the cost and time needed for experimental studies. However, computer simulations are helping researchers overcome this challenge in order to accurately characterize material structures and functions at an accelerated pace.

    At the U.S. Department of Energy’s (DOE) Argonne National Laboratory, researchers have simulated the growth of silicene, a 2-D material with attractive electronic properties. Their work, published in Nanoscale, delivers new and useful insights on the material’s properties and behavior and offers a predictive model for other researchers studying 2-D materials.

    “Our simulations, which capture just tens of nanoseconds, succeed in showing how these tiny structures form and reveal the optimal conditions to actually tune the structures one way or another.” - Subramanian Sankaranarayanan, Argonne scientist and co-author.

    Going forward, this model can accelerate researchers’ understanding of 2-D materials, and bring us closer to realizing their applications within a wide range of industries.

    In simulations, Argonne researchers observed silicene, made up of one layer of silicon atoms, evolve as it grew on the metal iridium. The scientists developed their model with support from Argonne’s Center for Nanoscale Materials and the Argonne Leadership Computing Facility (ALCF) – both DOE Office of Science User Facilities – and using experimental data on silicene growth.

    “We used experimental data to build the model,” said Mathew Cherukara, Argonne postdoctoral researcher and lead author. “We then used this version of the model to make predictions under different conditions, and also learn the underlying physical processes that govern the growth of the material.”

    The authors then worked with ALCF researchers to simulate the growth of silicene atom by atom. They simulated the material under varying conditions, altering variables such as temperature and the rate that silicene was deposited, until they found the best conditions to create a single, uniform layer. 

    “Essentially we did virtual ‘experiments’ to optimize different variables, all at a much lower cost than in the lab,” said Badri Narayanan, Argonne materials scientist and joint lead author. “Now, others can avoid much of the trial and error within the lab. Instead they can experiment using the optimized set of conditions our model predicts to best yield the structures and properties they desire.”

    With silicene, silicon atoms can arrange themselves in four-, five- or even six-member rings, forming clusters or islands. Its material properties can drastically change depending on the number of atoms in a ring, the size and distribution of these rings and how they connect to each other over time.

    “In the simulations, we resorted to using machine learning algorithms to identify these tiny clusters on the fly,” said Argonne Postdoctoral Fellow and co-author Henry Chan. “The size and shape of the clusters and how they combine ultimately dictate the properties of these 2-D materials.”

    One advantage of modeling 2-D materials such as silicene is that researchers can visualize atomic interactions and configurations, like the formation of intermediate clusters during the growth process. These often evolve too fast for researchers to capture during experiments.

    “It is very difficult to capture clusters or islands forming because they happen over very short timescales and tiny length scales,” said Subramanian Sankaranarayanan, Argonne scientist and co-author. “Our simulations, which capture just tens of nanoseconds, succeed in showing how these tiny structures form and reveal the optimal conditions to actually tune the structures one way or another.”

    Silicene growth through island migration and coalescence” was featured on the cover of the August issue of Nanoscale.

    This work was funded by Argonne’s Laboratory Directed Research and Development program. Use of the Center for Nanoscale Materials and the Argonne Leadership Computing Facility was supported by the DOE Office of Science’s Office of Basic Energy Sciences. Computing time was awarded through the Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program, supported by DOE’s Office of Science.

    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 the Office of Science website.

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    Climate Simulations Project Wetter, Windier Hurricanes

    New supercomputer simulations by climate scientists at the Department of Energy's Lawrence Berkeley National Laboratory (Berkeley Lab) have shown that climate change intensified the amount of rainfall in recent hurricanes such as Katrina, Irma, and Maria by 5 to 10 percent. They further found that if those hurricanes were to occur in a future world that is warmer than present, those storms would have even more rainfall and stronger winds.

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    DOE issues call for HPC for Energy Innovation proposals

    The U.S. Department of Energy's (DOE) High Performance Computing for Energy Innovation (HPC4EI) Initiative today issued its first joint solicitation for the High Performance Computing for Manufacturing Program (HPC4Mfg) and the High Performance Computing for Materials Program (HPC4Mtls).

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    Sierra Reaches Higher Altitudes, Takes Number Two Spot on List of Fastest Supercomputers

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    Green energy: Wind energy agreement will provide savings, 50 percent of electricity needs for Kansas State University Manhattan campus

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    INCITE grants awarded to 62 computational research projects

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    Argonne's Raj Kettimuthu Named ACM Distinguished Member

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    Jefferson Lab-Affiliated Researchers Honored as APS Fellows

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    Jefferson Lab Receives DOE Award for Energy Efficient Upgrade

    On Oct. 23, a team from the Department of Energy's Thomas Jefferson National Accelerator Facility was honored at the 2018 Federal Energy and Water Management Award Ceremony for upgrades made to the lab's data center, ultimately improving its energy efficiency.

    Free Science Events and Educational Opportunities Expected to Draw Thousands

    The Plasma Sciences Expo--planned as the biggest celebration of plasma physics in the country--presents teachers, students and the public with a free opportunity to explore what scientists call "the fourth state of matter."

    Triad National Security Takes the Helm at Los Alamos National Laboratory

    LOS ALAMOS, N.M., November 1, 2018 -- Los Alamos National Laboratory begins operations today under a new management and operating (M&O) contract between Triad National Security, LLC (Triad) and the U.S. Department of Energy's National Nuclear Security Administration (NNSA). The NNSA awarded the M&O contract to Triad on June 8, 2018.


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    Tiny Titanium Barrier Halts Big Problem in Fuel-Producing Solar Cells

    New design coats molecular components and dramatically improves stability under tough, oxidizing conditions.

    Turning Wood Scraps into Tape

    A new chemical process converts a component of wasted wood pulp and other biomass into high-value pressure-sensitive adhesives.

    Very Heavy Elements Deliver More Electrons

    Scientists revise understanding of the limits of bonding for very electron-rich heavy elements.

    Probing Water's "No-Man's Land" Temperature Region

    Measuring the physical properties of water at previously unexplored temperatures offers insights into one of the world's essential liquids.

    Novel Soil Bacteria with Unusual Genes Synthesize Unique Antibiotic Precursors

    A large-scale soil project uncovered genetic information from bacteria with the capacity to make specialized molecules that could lead to new pharmaceuticals.

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    Experimental warming treatments show how peatland forests may respond to future environmental change.

    Rising Stars Seek to Learn from the Master: Mother Nature

    A trio of scientists was recognized for their early career successes in uncovering how microbes produce fuel, insights that could change our energy portfolio

    How Plant Cells Decide When to Make Oil

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    Cryocooler Cools an Accelerator Cavity

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    Shining Light on the Separation of Rare Earth Metals

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