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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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Double-Magic Nature of 132Sn and 208Pb

Reference: Phys. Rev. Lett.

Chemical and Morphological Changes of High Voltage Lithium-Manganese Rich Cathodes with Cycling
— Researchers used full-field transmission X-ray microscopy (TXM), capable of 3D imaging at high spatial resolution over a field of view of about 30×30×30 μm, to study the mechanisms driving structural degradation and voltage fade in a high capacity cathode material with nominal composition Li1.2Mn0.525Ni0.175Co0.1O2.

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.

 
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