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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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Review Finds Ionization Can Heal or Harm Materials
— An invited review on latest advances in ion beam modification of materials provides conclusive evidence that energy loss by energetic ions to electrons (ionization) can lead to either self-healing of radiation damage created by atomic collisions or contribute to radiation damage.

Iodine-coordinated sulfide leads to an exceptionally stable ceramic electrolyte
— Coordination of iodine atoms within the Li3PS4 (LPS) electrolyte results in a new ceramic electrolyte with the formulation Li7P2S8I, a coordinated material between LPS and LiI. This new formulation takes advantage of the chemical stability of LiI to render an electrolyte with excellent compatability with Li anode.

Thin magnetic crystals are path to ferromagnetic graphene
— Chromium triiodide (CrI3) crystals were identified as a promising platform for studying how magnetism can enhance electronic behaviors in materials that are only a few atoms thick. Development of such ultra-thin magnetic materials may be crucial for continued advancement in miniaturization and performance enhancement of electronic devices.

Researchers map atomic movements that trigger voltage fade in high-energy-density batteries
— ORNL researchers performed powder neutron diffraction experiments on high-voltage, high-capacity lithium- and manganese-rich nickel−manganese−cobalt layered composite oxides (LMR-NMCs) to obtain insights into the degradation mechanisms causing voltage fade in this high-potential cathode material.

Scientists Connect Thermoelectric Materials and Topological Insulators
— Quantum mechanical calculations of electronic structure and transport for Bi2Te3 and its sister material Bi2Te2Se solved the long-standing puzzle of why many materials that are topological insulators are also excellent thermoelectrics.

 
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