Endre søk
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
Metal oxide surface dynamics from molecular dynamics simulations: the alpha-Al2O3(0001) surface
KTH, Tidigare Institutioner                               , Bioteknologi.
2001 (engelsk)Inngår i: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 474, nr 03-jan, s. 107-113Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Constant-stress, constant-temperature (10, 300 and 700 K) molecular dynamics simulations were carried out with shell-model potentials for an infinite crystalline A-terminated alpha -Al2O3(000 1) slab of similar to 25 Angstrom thickness. The surface undergoes considerable relaxation at 10 K, but exhibits ordered surface structures at all three temperatures. The relaxation causes the (0 0 0 1) surface at 10 K to appear oxygen-terminated. The ionic motion within the central and surface regions of the slab system has been analysed in terms of mean-square displacements. At room temperature the (u(2))(surface)/(u(2))(bulk) ratio for the Al ions is approximate to2.5 and when only the out-of-plane surface motion is considered the ratio is as large as approximate to3.5. The O ion motion at the surface is slightly smaller than that of the cations.

sted, utgiver, år, opplag, sider
2001. Vol. 474, nr 03-jan, s. 107-113
Emneord [en]
aluminum oxide, surface relaxation and reconstruction, molecular dynamics, alpha-alumina, crystal, interfaces, relaxation
Identifikatorer
URN: urn:nbn:se:kth:diva-20424ISI: 000167355800021OAI: oai:DiVA.org:kth-20424DiVA, id: diva2:339119
Merknad
QC 20100525Tilgjengelig fra: 2010-08-10 Laget: 2010-08-10 Sist oppdatert: 2017-12-12bibliografisk kontrollert

Open Access i DiVA

Fulltekst mangler i DiVA

Søk i DiVA

Av forfatter/redaktør
Hermansson, Kersti
Av organisasjonen
I samme tidsskrift
Surface Science

Søk utenfor DiVA

GoogleGoogle Scholar

urn-nbn

Altmetric

urn-nbn
Totalt: 76 treff
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf