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Theory, Modeling and Simulation

ORNL conducts a broad range of theoretical research in the physical sciences with over 60 staff members and additional students, post-doctoral associates and visitors. This work is tightly integrated with experimental programs and is committed to making effective use of modern theory and advanced computation to progress core science and technology. Efforts include a full range of theory activities, ranging from basic science aimed at providing the fundamental basis for long-term solutions to our energy problems, to near-term work addressing our nation's most pressing energy and security needs. Work is highlighted by:

  • Cross-cutting capabilities/efforts impacting multiple ORNL programs and activities centered on nanoscience, physics, chemistry, materials, and neutron science
  • New theory and computational approaches to establish and enhance links with experiments
  • First principles methods based on density functional theory, quantum chemistry, classical and ab initio molecular dynamics, transport theory, many-body theory, quantum Monte Carlo, field theoretic approaches, phase field analysis, and statistical mechanics
  • Guiding understanding and providing prediction of new materials, architectures and reactions before they are realized in the experimental labs
  • Illuminating connections between experimental observations across diverse characterization techniques
  • Identifying new synthetic pathways

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1-5 of 209 Results

A High-Energy Solid State Battery with an Extremely Long Cycle Life
— A high-voltage (5V) solid state battery has been demonstrated to have an extremely long cycle life of over 10,000 cycles. For a given size of battery, the energy stored in a battery is proportional to its voltage. Conventional lithium-ion batteries use organic liquid electrolytes that have a maximum operating voltage of 4.3 V.

Characterizing Performance of Nanostructured Alloys for Extreme Environments
In situ neutron diffraction characterization of strains in nanostructured materials reveals, for the first time, a large temperature-sensitive elastic anisotropy and a deformation crossover upon extensive straining. The novel approach utilized to determine single-crystal elastic constants provides a new strategy for characterizing anisotropic elasticity of complex materials.

Tracking dopant diffusion pathways in bulk semiconductors
— A scanning transmission electron microscope (STEM) is used to locally excite and directly image the diffusion of single dopant atoms inside bulk single crystals. Although diffusion is a fundamental process that governs the structure, processing and properties of most materials, direct observations of diffusion processes have been elusive and limited to the surfaces of materials, until this work.

Importance of diminished local structural distortions and magnetism in causing iron-based superconductivity
— By analyzing the role of structural variation and magnetism of Cu dopants in FeAs planes, researchers demonstrated that orthorhombic distortions that give strong spin-density-wave spin (SDW) fluctuations are detrimental to superconductivity in BaFe2As2. The results provide new information about the interplay between local composition, magnetism and superconductivity.

Metallic Glasses: Different Deformation Properties Underpinned by the Same Trigger
— A novel simulation approach demonstrates that a universal deformation trigger exists in metallic glasses and that the spatial organization of these triggers is closely related to the dynamics and stabilities of the system. This work demonstrates that a universal trigger initiates deformation and the organization of such triggers significantly affects bulk behavior.


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