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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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Ionization Induces Healing of Defects in Silicon Carbide
— Understanding of ionization-induced healing has been advanced by the discovery of substantial annealing of pre-existing defects and restoration of structural order in silicon carbide (SiC) from energy transferred to electrons by energetic ions via inelastic ionization processes.

Patterning Semiconductor Building Blocks in 2D Crystals
— For the first time, researchers have synthesized lateral semiconductor heterojunctions in lithographically patterned arrays within a two-dimensional semiconductor crystal monolayer by a novel process that selectively converted exposed regions of a monolayer of MoSe2 to MoS2 using laser-deposited sulfur.

Guidelines Clarify Origins of Ferroelectric Signals
— Recent developments in piezoresponse force microscopy (PFM) and spectroscopy revealed the presence of electromechanical hysteresis loops in a variety of materials including inorganic oxides, polymers and bio systems. This behavior is often (mis)interpreted as evidence of ferroelectricity.

Easy phase transitions spur high piezoelectric responses
— Theoretical calculations, based on newly obtained experimental geometries in strained BiFeO3 thin films, predict an almost barrierless transition between co-existing phases. This facile transition provides insight into the origin of the high electromechanical responses found in coexisting phases in this Pb-free material.

HPC Industry Leaders Develop State-of-the-Art Network Communication Framework for Next Generation Programming Models
UCX (Unified Communication – X) will provide platform abstractions supporting various communication technologies for high-performance compute and data platforms

 
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