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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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Pulsed Laser Deposition of Photoresponsive Two-Dimensional GaSe Nanosheet Networks
— Researchers demonstrated a pulsed laser deposition (PLD) approach to synthesize networks of interconnected metal chalcogenide (GaSe) nanosheets that exhibit high photoresponsivity.

Predictive calculations of cuprate magnetic properties
— Magnetic couplings in a realistic cuprate system have been correctly predicted for the first time with highly accurate Quantum Monte Carlo (QMC) calculations. Effective magnetic models of superconductivity (previously reliant on experiment) can now be derived with confidence from theory, which could lead to better fundamental predictions of superconductor behavior.

Cooperative Growth of Large Single-Crystal Graphene Islands
— Researchers showed that it is possible to grow large, single-crystal graphene islands by controlling the nucleation density, which determines the growth mechanism.

Polar ordering induced by oxygen vacancies
— A combination of scanning transmission electron microscopy (STEM), electron energy loss spectroscopy (EELS) and density functional theory (DFT) calculations show that it is possible to achieve polar order in a superlattice made up of two non-polar oxides by means of oxygen vacancy ordering.

Stable Nanopores in Graphene
— The existence of stable holes in graphene has been demonstrated. This is a major step toward the development of robust and reliable graphene-based nanopore devices that could be used, for example, in DNA sequencing.

 
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