Edgar Buck's Proposal
EMSL Project ID
24818
Abstract
Future nuclear materials designs will optimize the behavior of actinide materials in extreme environments, in storage, and in chemical processing. Understanding that behavior at the basic level offers an efficient approach to materials testing and selection. Analytical and computational tools that can probe and predict features of materials at the atomic scale have the advantage of building a general understanding of the bulk properties in terms of the underlying inter-atomic potential. Our goal is to develop robust potentials that are based on fundamental models of molecular interactions such as Relativistic Effective Core Potential (RECP) - Density Functional Theory (DFT). These new methods enable accurate modeling of simple actinide-doped compounds. We are interested in extending this to more complex systems of possible relevance to nuclear fuels through a program of experimental observation and theoretical studies. Previous applied studies have suggested that the role of actinide and/or lanthanide dopants at low concentrations within an inert matrix have a profound effect on the physical and chemical properties; however, the mechanism for this phenomenon is, at present, purely speculative.
Project Details
Project type
Large-Scale EMSL Research
Start Date
2007-05-31
End Date
2009-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Buck EC, M Douglas, and RS Wittman. 2010. "Verifying the Presence of Low Levels of Neptunium in a Uranium Matrix with Electron Energy-Loss Spectroscopy ." Micron 41(1):65-70.