Advanced Materials

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Density Functional Theory


First principles calculations based on density functional theory, known as DFT, are used to accelerate materials innovation and discovery at ORNL. Our researchers use these calculations to understand materials behavior, establish chemical trends and predict new compositions.

The co-location of theorists using DFT with ORNL's extensive material synthesis and characterization activities enables powerful approaches to materials discovery based on tight coupling between theory and experiment. For example, ORNL is applying this synergistic approach to find new phosphors and high performance magnets with reduced critical rare earth content as part of the EERE-funded Critical Materials Institute.

Because ORNL is home to world leading experimental facilities, including neutron scattering and microscopy, these tools are used in a broad range of basic and applied research. DFT calculations done in conjunction with experiments often lead to insights and understanding important not only for the specific material studied, but also more broadly by establishing physical mechanisms underlying properties. Examples include work following the discovery of superconductivity in iron-based compounds, where DFT calculations helped identify the basis for superconductivity, and work on thin film and bulk ferroelectric materials, which may lead to revolutionary electronic devices and high performance piezoelectric fuel injectors for cleaner and more efficient engines.

Other ORNL activities that make extensive use of DFT calculations include advanced alloy development for light weighting and for extreme environments, searches for better catalysts, battery materials, carbon materials research, thermoelectrics for waste heat recovery and electric vehicle climate control, materials for radiation detection and nuclear non-proliferation applications, solar energy materials and high temperature materials.

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