Abstract
Molecular dynamics simulations of crystalline aluminum oxide were performed for α-Al2O3 and γ-Al2O3 phases. Both bulk crystals and surfaces of each phase were studied. For each of the surfaces, several possible atomic terminations were examined and surface energies, density profiles, and atom configurations have been calculated. It was found that due to processes of surface relaxation and reconstruction some terminations of the α-alumina surfaces become more likely to appear. For γ-alumina, the occurrence of cation vacancies in the crystal structure has a significant influence on surface morphology. On the surfaces, additional active sites were observed which are not predicted by idealized models which omit vacancies.
| Original language | English |
|---|---|
| Pages (from-to) | 263-274 |
| Number of pages | 12 |
| Journal | Surface Science |
| Volume | 295 |
| Issue number | 1-2 |
| DOIs | |
| Publication status | Published - Sep 20 1993 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Condensed Matter Physics
- Surfaces and Interfaces
Cite this
Molecular dynamics simulations of α-alumina and γ-alumina surfaces. / Blonski, S.; Garofalini, Steve.
In: Surface Science, Vol. 295, No. 1-2, 20.09.1993, p. 263-274.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Molecular dynamics simulations of α-alumina and γ-alumina surfaces
AU - Blonski, S.
AU - Garofalini, Steve
PY - 1993/9/20
Y1 - 1993/9/20
N2 - Molecular dynamics simulations of crystalline aluminum oxide were performed for α-Al2O3 and γ-Al2O3 phases. Both bulk crystals and surfaces of each phase were studied. For each of the surfaces, several possible atomic terminations were examined and surface energies, density profiles, and atom configurations have been calculated. It was found that due to processes of surface relaxation and reconstruction some terminations of the α-alumina surfaces become more likely to appear. For γ-alumina, the occurrence of cation vacancies in the crystal structure has a significant influence on surface morphology. On the surfaces, additional active sites were observed which are not predicted by idealized models which omit vacancies.
AB - Molecular dynamics simulations of crystalline aluminum oxide were performed for α-Al2O3 and γ-Al2O3 phases. Both bulk crystals and surfaces of each phase were studied. For each of the surfaces, several possible atomic terminations were examined and surface energies, density profiles, and atom configurations have been calculated. It was found that due to processes of surface relaxation and reconstruction some terminations of the α-alumina surfaces become more likely to appear. For γ-alumina, the occurrence of cation vacancies in the crystal structure has a significant influence on surface morphology. On the surfaces, additional active sites were observed which are not predicted by idealized models which omit vacancies.
UR - http://www.scopus.com/inward/record.url?scp=0027656716&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0027656716&partnerID=8YFLogxK
U2 - 10.1016/0039-6028(93)90202-U
DO - 10.1016/0039-6028(93)90202-U
M3 - Article
VL - 295
SP - 263
EP - 274
JO - Surface Science
JF - Surface Science
SN - 0039-6028
IS - 1-2
ER -