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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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Direct observation of ferroelectric field effect and oxygen vacancy screening at ferroelectric–metal interface
— Scanning transmission electron microscopy (STEM) and electron energy loss spectroscopy (EELS) studies of ferroelectric–metal interfaces revealed two distinct polarization charge screening mechanisms, with oxygen vacancies compensating negative charge and electrons compensating positive charge.

Magnetic fluctuations are good for superconductivity
— Atomic scale measurements of the strength of the magnetic fluctuations in a series of iron-based superconductors were made using high- resolution electron spectroscopy. Surprisingly, the superconducting transition temperature was higher when the magnitude of the fluctuating iron magnetic moment or “spin” was larger.

Thermopower Enhancement in Designer Oxide Superlattices
— A layer-by-layer design of 2D oxide superlattices with precisely controlled interface compositions has improved the thermopower of oxide thermoelectrics by 300% compared to that of bulk counterparts. Controlling the 2D carrier density through a new materials design strategy is critical for developing highly efficient thermoelectrics.

Structure-dependent Properties Guide Catalyst Design for Oxygenates Conversion
— The catalytic transformation of oxygenates (i.e. aldehydes, alcohols, ketones) on metal oxides to generate value added products such as fuels and additives is of great importance industrially, yet is not well-understood. ORNL researchers have provided new insights into how oxygenates react on metal oxide particles with well-defined structures.

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.

 
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