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Title: Theoretical analysis of uranium-doped thorium dioxide: Introduction of a thoria force field with explicit polarization

Thorium dioxide is used industrially in high temperature applications, but more insight is needed into the behavior of the material as part of a mixed-oxide (MOX) nuclear fuel, incorporating uranium. We have developed a new interatomic potential model including polarizability via a shell model, and commensurate with a prominent existing UO{sub 2} potential, to conduct configurational analyses and to investigate the thermophysical properties of uranium-doped ThO{sub 2}. Using the GULP and Site Occupancy Disorder (SOD) computational codes, we have analyzed the distribution of low concentrations of uranium in the bulk material, where we have not observed the formation of uranium clusters or the dominance of a single preferred configuration. We have calculated thermophysical properties of pure thorium dioxide and Th{sub (1−x)}U{sub x}O{sub 2} which generated values in very good agreement with experimental data.
Authors:
 [1] ; ;  [1] ;  [2]
  1. Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ (United Kingdom)
  2. (United Kingdom)
Publication Date:
OSTI Identifier:
22492299
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 5; Journal Issue: 8; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CONCENTRATION RATIO; DOPED MATERIALS; INTERATOMIC FORCES; NUCLEAR FUELS; POLARIZABILITY; POLARIZATION; POTENTIALS; SOLID CLUSTERS; THORIUM OXIDES; URANIUM; URANIUM DIOXIDE