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Title: High-energy radiation damage in zirconia: Modeling results

Zirconia is viewed as a material of exceptional resistance to amorphization by radiation damage, and consequently proposed as a candidate to immobilize nuclear waste and serve as an inert nuclear fuel matrix. Here, we perform molecular dynamics simulations of radiation damage in zirconia in the range of 0.1–0.5 MeV energies with account of electronic energy losses. We find that the lack of amorphizability co-exists with a large number of point defects and their clusters. These, importantly, are largely isolated from each other and therefore represent a dilute damage that does not result in the loss of long-range structural coherence and amorphization. We document the nature of these defects in detail, including their sizes, distribution, and morphology, and discuss practical implications of using zirconia in intense radiation environments.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [3] ; ;  [6] ;  [7] ;  [1] ;  [1] ;  [2]
  1. School of Physics and Astronomy, Queen Mary University of London, Mile End Road, London E1 4NS (United Kingdom)
  2. (United Kingdom)
  3. (United States)
  4. Nuclear Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352 (United States)
  5. Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)
  6. STFC Daresbury Laboratory, Scientific Computing Department, Keckwick Lane, Daresbury, Warrington, Cheshire WA4 4AD (United Kingdom)
  7. University of Helsinki, P.O. Box 43, FIN-00014 Helsinki (Finland)
Publication Date:
OSTI Identifier:
22278309
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 8; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; AMORPHOUS STATE; COMPUTERIZED SIMULATION; ENERGY LOSSES; MATRIX MATERIALS; MOLECULAR DYNAMICS METHOD; MORPHOLOGY; POINT DEFECTS; RADIATION EFFECTS; REACTOR MATERIALS; ZIRCONIUM OXIDES