Fersiynau electronig

Dangosydd eitem ddigidol (DOI)

  • M. J. D. Rushton
    Grand Challenges in Ecosystem and the Environment Initiative, Imperial College London, Silwood Park Campus, Ascot, Berkshire SL5 7PY, UK alexander.papadopulos@plants.ox.ac.uk.
  • Christopher R. Stanek
  • Antony R. Cleave
  • Blas P. Uberuaga
  • Kurt E. Sickafus
  • Robin W. Grimes
Atomic scale computer simulation is used to study four defect related processes across a broad range of A(2)(3+)B(2)(4+)O(7) composition that exhibit pyrochlore or the parent fluorite structures. The first set of results concern the energy for a local disorder process, through which the compositional ranges of stability of the structures are discussed. Second, the propensity of a given composition to exhibit either trivalent excess or tetravalent excess non-stoichiometry is considered. Third, the volume expansion upon transformation from pyrochlore to fluorite or pyrochlore to amorphous is presented. Lastly, the activation energy for oxygen ion migration is determined and the migration mechanisms considered. All these processes have a bearing on the propensity of a composition to resist radiation induced amorphisation. By considering the relative energies and volume changes as a function of composition these simulations identify regions of compositional significance. (c) 2006 Elsevier B.V. All rights reserved.
Iaith wreiddiolAnadnabyddus
Tudalennau (o-i)151-157
Nifer y tudalennau7
CyfnodolynNuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms
Rhif y cyfnodolyn1, SI
Dynodwyr Gwrthrych Digidol (DOIs)
StatwsCyhoeddwyd - 1 Chwef 2007
Cyhoeddwyd yn allanolIe
Gweld graff cysylltiadau