UCL  IRIS
Institutional Research Information Service
UCL Logo
Please report any queries concerning the funding data shown on the profile page to:

http://www.ucl.ac.uk/finance/secure/research/post_award
Please report any queries concerning the student data shown on the profile page to:

Email: portico-services@ucl.ac.uk

Help Desk: http://www.ucl.ac.uk/ras/portico/helpdesk
Publication Detail
Ab initio study of intrinsic defects in zirconolite
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Mulroue J, Morris AJ, Duffy DM
  • Publisher:
    AMER PHYSICAL SOC
  • Publication date:
    23/09/2011
  • Journal:
    PHYS REV B
  • Volume:
    84
  • Issue:
    9
  • Print ISSN:
    1098-0121
  • Language:
    EN
  • Keywords:
    AUGMENTED-WAVE METHOD, RADIATION-DAMAGE, DOPED ZIRCONOLITE, CAZRTI2O7, IMMOBILIZATION, SIMULATION, PLUTONIUM, DIFFUSION, CERAMICS, FLUORITE
  • Addresses:
    Mulroue, J
    UCL
    Dept Phys & Astron
    London
    WC1E 6BT
    England

    UCL
    London Ctr Nanotechnol
    London
    WC1E 6BT
    England
Abstract
Zirconolite, CaZrTi2O7, is a proposed ceramic for the use in disposal of highly active nuclear waste. Density functional theory (DFT) has been used in conjunction with a random search technique to identify the stable interstitial sites for the intrinsic defects in zirconolite. There is a significant dependence on charge states for the vacancy defect structures, with the formation of an O-2 molecule in certain charge states of Ti and Zr vacancies. The low coordination of the oxygen ions provided sites on which DFT localized holes associated with the cation vacancies. The Frenkel defect energies calculated from the combination of the vacancy and interstitial formation energies show that the oxygen defects have a strong dependence on the chemical environment with a range of 1.5 eV between the oxygen Frenkel pair energies.
Publication data is maintained in RPS. Visit https://rps.ucl.ac.uk
 More search options
UCL Authors
Dept of Physics & Astronomy
University College London - Gower Street - London - WC1E 6BT Tel:+44 (0)20 7679 2000

© UCL 1999–2011

Search by