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  • Baudin, M. (author)

Molecular dynamics simulations of an Al2O3(0001 +/-, 0-10(II))/CeO2 (011 +/-,01-1(II)) interface system

  • Article/chapterEnglish2001

Publisher, publication year, extent ...

  • 2001
  • printrdacarrier

Numbers

  • LIBRIS-ID:oai:DiVA.org:kth-21189
  • https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-21189URI
  • https://doi.org/10.1016/S0040-6090(01)01600-5DOI

Supplementary language notes

  • Language:English
  • Summary in:English

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  • Subject category:ref swepub-contenttype
  • Subject category:art swepub-publicationtype

Notes

  • QC 20100525
  • Constant stress, constant temperature (10 K, 300 K) molecular dynamics simulations were carried out with shell-model potentials for an infinite composite ceria-alumina slab with two free surfaces [alpha -Al2O3 (0001) and CeO2(011) and their opposite counterparts]. The interface introduces considerable structural and dynamical changes, both at the slab surfaces and in the center of the slab. Structurally, both oxide surfaces become effectively oxygen-terminated and the surface structures become disordered close to the interface. Dynamically, in the region near the 'alumina surface/ceria surface/alumina-ceria interface' 3-phase junction the ionic motion is considerably enhanced. Thus, in the interface region, the ionic mean-square displacements increase 2-3 times compared to the pure slabs. Moreover, the ions at the interface participate in a new kind of motion, not present in the pure oxide slabs: large occasional, but frequently reoccurring, back-and-forth ionic motions take place with square-amplitudes as large as similar to0.70 Angstrom (2).

Subject headings and genre

  • three-way catalysts
  • molecular dynamic simulations
  • aluminium oxide
  • ceria
  • surface dynamics
  • interface structure
  • cerium dioxide
  • principles calculations
  • ceramic interfaces
  • alpha-alumina
  • 0001 surface
  • alpha-al2o3
  • adsorption
  • morphology
  • stability
  • crystal

Added entries (persons, corporate bodies, meetings, titles ...)

  • Wojcik, M. (author)
  • Hermansson, KerstiKTH,Bioteknologi(Swepub:kth)u166y7hu (author)
  • KTHBioteknologi (creator_code:org_t)

Related titles

  • In:Thin Solid Films401:02-jan, s. 159-1640040-60901879-2731

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Baudin, M.
Wojcik, M.
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Thin Solid Films
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Royal Institute of Technology

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