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Title: Atomistic Simulation of High-Density Uranium Fuels

We apply an atomistic modeling approach to deal with interfacial phenomena in high-density uranium fuels. The effects of Si, as additive to Al or as U-Mo-particles coating, on the behavior of the Al/U-Mo interface is modeled by using the Bozzolo-Ferrante-Smith (BFS) method for alloys. The basic experimental features characterizing the real system are identified, via simulations and atom-by-atom analysis. These include (1) the trend indicating formation of interfacial compounds, (2) much reduced diffusion of Al into U-Mo solid solution due to the high Si concentration, (3) Si depletion in the Al matrix, (4) an unexpected interaction between Mo and Si which inhibits Si diffusion to deeper layers in the U-Mo solid solution, and (5) the minimum amount of Si needed to perform as an effective diffusion barrier. Simulation results related to alternatives to Si dispersed in the Al matrix, such as the use of C coating of U-Mo particles or Zr instead of the Al matrix, are also shown. Recent experimental results confirmed early theoretical proposals, along the lines of the results reported in this work, showing that atomistic computational modeling could become a valuable tool to aid the experimental work in the development of nuclear fuels.
Authors:
 [1] ;  [2]
  1. Centro Atómico Bariloche, Comisión Nacional de Energía Atómica, 8400 Bariloche, Argentina
  2. Nuclear Engineering Division, Argonne National Laboratory, 9700 S. Cass Ave., Argonne, IL 60439, USA
Publication Date:
OSTI Identifier:
1234002
Grant/Contract Number:
AC02-06CH11357
Type:
Published Article
Journal Name:
Science and Technology of Nuclear Installations (Print)
Additional Journal Information:
Journal Name: Science and Technology of Nuclear Installations (Print); Journal Volume: 2011; Related Information: CHORUS Timestamp: 2016-08-04 10:14:26; Journal ID: ISSN 1687-6075
Publisher:
Hindawi Publishing Corporation
Sponsoring Org:
USDOE
Country of Publication:
Egypt
Language:
English