Atomistic simulation of point defects behavior in ceria

Aurore Guglielmetti, Alain Chartier, Laurent van Brutzel, Jean Paul Crocombette, Kazuhiro Yasuda, Constantin Meis, Syo Matsumura

Research output: Contribution to journalArticle

35 Citations (Scopus)

Abstract

The cerium and oxygen threshold displacement energies and the Frenkel pair recombination in CeO2 have been investigated with empirical potential molecular dynamics simulations. The oxygen and cerium threshold displacement energies have been evaluated to be 27 and 56 eV, respectively, in agreement with experimental results. The short-range cerium and oxygen Frenkel pair recombination processes are found to be strongly dependent on the local topology and the pathways. The oxygen Frenkel pair recombinations are either spontaneous or thermally activated unlike the standard recombination usually defined in rate equations. The lifetime of Frenkel pair recombination is in general found to be much shorter than the characteristic time for single defect diffusion.

Original languageEnglish
Pages (from-to)5120-5125
Number of pages6
JournalNuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
Volume266
Issue number24
DOIs
Publication statusPublished - Dec 1 2008

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Cerium compounds
Point defects
point defects
Cerium
cerium
Oxygen
oxygen
simulation
thresholds
Molecular dynamics
topology
Topology
molecular dynamics
life (durability)
Defects
energy
defects
Computer simulation

All Science Journal Classification (ASJC) codes

  • Nuclear and High Energy Physics
  • Instrumentation

Cite this

Atomistic simulation of point defects behavior in ceria. / Guglielmetti, Aurore; Chartier, Alain; Brutzel, Laurent van; Crocombette, Jean Paul; Yasuda, Kazuhiro; Meis, Constantin; Matsumura, Syo.

In: Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, Vol. 266, No. 24, 01.12.2008, p. 5120-5125.

Research output: Contribution to journalArticle

Guglielmetti, Aurore ; Chartier, Alain ; Brutzel, Laurent van ; Crocombette, Jean Paul ; Yasuda, Kazuhiro ; Meis, Constantin ; Matsumura, Syo. / Atomistic simulation of point defects behavior in ceria. In: Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms. 2008 ; Vol. 266, No. 24. pp. 5120-5125.
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