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Materials Theory 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 183 Results

A Bi-Functional Electrolyte Design for Long Lasting Batteries
— An innovative design of a bi-functional electrolyte defies the theoretical maximum energy capacity of conventional lithium carbon fluoride (Li-CFx) batteries. This novel design has the potential of enabling the creation of long lasting batteries for implantable medical devices, wearable electronics and other applications.

Light-emitting diodes from monolayer WSe2 p-n junctions
— Light emitting diodes (LEDs) with improved efficiency have been realized using monolayers of WSe2 carefully cleaved from high-quality bulk single crystals. This new development has the potential for applications in novel optoelectronic devices, such as on-chip lasers.

Phonon localization drives nanoregions in a relaxor ferroelectric
— Neutron scattering measurements reveal that phonon localization drives the generation of polar nanoregions (PNRs) in a relaxor ferroelectric. PNRs facilitate the ability of relaxor ferroelectrics to convert between electrical and mechanical forms of energy, which is used in applications ranging from medical ultrasound to military sonar devices.

Decoding the Resistivity of Solid Electrolytes for Batteries
— The atomic-scale origin of grain-boundary (GB) resistance in solid electrolytes has been revealed by electron microscopy and spectroscopy. Inorganic solid electrolytes have the potential for enabling intrinsically safe, energy-dense batteries.

Neutron Sciences Staff Give Back, Teach US Particle Accelerator School Courses
— About 50 students from around the world toured the Spallation Neutron Source accelerator tunnel at Oak Ridge National Laboratory as part of United States Particle Accelerator School last month.


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