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Title: Accommodation of tin in tetragonal ZrO{sub 2}

Atomic scale computer simulations using density functional theory were used to investigate the behaviour of tin in the tetragonal phase oxide layer on Zr-based alloys. The Sn{sub Zr}{sup ×} defect was shown to be dominant across most oxygen partial pressures, with Sn{sub Zr}{sup ″} charge compensated by V{sub O}{sup ••} occurring at partial pressures below 10{sup −31 }atm. Insertion of additional positive charge into the system was shown to significantly increase the critical partial pressure at which Sn{sub Zr}{sup ″} is stable. Recently developed low-Sn nuclear fuel cladding alloys have demonstrated an improved corrosion resistance and a delayed transition compared to Sn-containing alloys, such as Zircaloy-4. The interaction between the positive charge and the tin defect is discussed in the context of alloying additions, such as niobium and their influence on corrosion of cladding alloys.
Authors:
; ;  [1] ;  [2] ;  [1] ;  [3]
  1. Department of Materials and Centre for Nuclear Engineering, Imperial College, London SW7 2AZ (United Kingdom)
  2. Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (United Kingdom)
  3. (Australia)
Publication Date:
OSTI Identifier:
22413180
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 8; Other Information: (c) 2015 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; CLADDING; COMPARATIVE EVALUATIONS; COMPUTERIZED SIMULATION; CORROSION; CORROSION RESISTANCE; DENSITY FUNCTIONAL METHOD; LAYERS; NIOBIUM; OXYGEN; PARTIAL PRESSURE; PRESSURE DEPENDENCE; TIN; ZIRCALOY 4; ZIRCONIUM OXIDES