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Title: Computational Design of Advanced Nuclear Fuels

The objective of the project was to develop a method for theoretical understanding of nuclear fuel materials whose physical and thermophysical properties can be predicted from first principles using a novel dynamical mean field method for electronic structure calculations. We concentrated our study on uranium, plutonium, their oxides, nitrides, carbides, as well as some rare earth materials whose 4f eletrons provide a simplified framework for understanding complex behavior of the f electrons. We addressed the issues connected to the electronic structure, lattice instabilities, phonon and magnon dynamics as well as thermal conductivity. This allowed us to evaluate characteristics of advanced nuclear fuel systems using computer based simulations and avoid costly experiments.
Authors:
 [1] ;  [2] ;  [2]
  1. Univ. of California, Davis, CA (United States)
  2. Rutgers Univ., Piscataway, NJ (United States)
Publication Date:
OSTI Identifier:
1154725
Report Number(s):
DOE/NEUP-09-782
TRN: US1500344
DOE Contract Number:
AC07-05ID14517
Resource Type:
Technical Report
Research Org:
Univ. of California, Davis, CA (United States)
Sponsoring Org:
USDOE Office of Nuclear Energy (NE). Nuclear Energy University Programs (NEUP)
Country of Publication:
United States
Language:
English
Subject:
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS; NUCLEAR FUELS; OXIDES; PLUTONIUM; URANIUM; RARE EARTHS; THERMAL CONDUCTIVITY; ELECTRONIC STRUCTURE; CARBIDES; DESIGN; NITRIDES; PHONONS; MEAN-FIELD THEORY; CRYSTAL LATTICES; MAGNONS; DYNAMICS; INSTABILITY; COMPUTERIZED SIMULATION; PHYSICAL PROPERTIES; URANIUM COMPOUNDS; PLUTONIUM COMPOUNDS; PROGRESS REPORT