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Molecular dynamics ...
Molecular dynamics simulations of an Al2O3(0001 +/-, 0-10(II))/CeO2 (011 +/-,01-1(II)) interface system
- Artikel/kapitelEngelska2001
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Nummerbeteckningar
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LIBRIS-ID:oai:DiVA.org:kth-21189
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-21189URI
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https://doi.org/10.1016/S0040-6090(01)01600-5DOI
Kompletterande språkuppgifter
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Språk:engelska
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Sammanfattning på:engelska
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Klassifikation
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Ämneskategori:ref swepub-contenttype
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Ämneskategori:art swepub-publicationtype
Anmärkningar
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QC 20100525
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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).
Ämnesord och genrebeteckningar
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three-way catalysts
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molecular dynamic simulations
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aluminium oxide
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ceria
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surface dynamics
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interface structure
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cerium dioxide
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principles calculations
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ceramic interfaces
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alpha-alumina
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0001 surface
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alpha-al2o3
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adsorption
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morphology
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stability
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crystal
Biuppslag (personer, institutioner, konferenser, titlar ...)
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Wojcik, M.
(författare)
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Hermansson, KerstiKTH,Bioteknologi(Swepub:kth)u166y7hu
(författare)
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KTHBioteknologi
(creator_code:org_t)
Sammanhörande titlar
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Ingår i:Thin Solid Films401:02-jan, s. 159-1640040-60901879-2731
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