Abstract
Molecular dynamics simulations of intergranular films (IGF) containing SiO2, Al2O3, and CaO in contact with two surface terminations of the basal plane of Al2O3 were performed to model faceted grain boundaries in sintered Al2O3. In both the aluminum-terminated and the oxygen-terminated crystal surfaces, cage structures were observed in the intergranular film at the interface. Complete epitaxy of aluminum and silicon cations from the IGF was observed on the oxygen termination of the crystal surface. Calcium segregated to specific sites at the interface in all systems studied. Segregation of aluminum ions to the interface was observed from IGFs with high Al2O3 content. High-SiO2 IGFs impeded the growth of the first of the two aluminum layers parallel to the basal plane, whereas CaO promoted the growth of this layer. However, CaO impeded the growth of the second aluminum layer parallel to the basal plane.
| Original language | English |
|---|---|
| Pages (from-to) | 2273-2281 |
| Number of pages | 9 |
| Journal | Journal of the American Ceramic Society |
| Volume | 83 |
| Issue number | 9 |
| Publication status | Published - Sep 2000 |
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ASJC Scopus subject areas
- Ceramics and Composites
Cite this
Molecular dynamics simulations of calcium aluminosilicate intergranular films on (0001) Al2O3 facets. / Litton, David A.; Garofalini, Steve.
In: Journal of the American Ceramic Society, Vol. 83, No. 9, 09.2000, p. 2273-2281.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Molecular dynamics simulations of calcium aluminosilicate intergranular films on (0001) Al2O3 facets
AU - Litton, David A.
AU - Garofalini, Steve
PY - 2000/9
Y1 - 2000/9
N2 - Molecular dynamics simulations of intergranular films (IGF) containing SiO2, Al2O3, and CaO in contact with two surface terminations of the basal plane of Al2O3 were performed to model faceted grain boundaries in sintered Al2O3. In both the aluminum-terminated and the oxygen-terminated crystal surfaces, cage structures were observed in the intergranular film at the interface. Complete epitaxy of aluminum and silicon cations from the IGF was observed on the oxygen termination of the crystal surface. Calcium segregated to specific sites at the interface in all systems studied. Segregation of aluminum ions to the interface was observed from IGFs with high Al2O3 content. High-SiO2 IGFs impeded the growth of the first of the two aluminum layers parallel to the basal plane, whereas CaO promoted the growth of this layer. However, CaO impeded the growth of the second aluminum layer parallel to the basal plane.
AB - Molecular dynamics simulations of intergranular films (IGF) containing SiO2, Al2O3, and CaO in contact with two surface terminations of the basal plane of Al2O3 were performed to model faceted grain boundaries in sintered Al2O3. In both the aluminum-terminated and the oxygen-terminated crystal surfaces, cage structures were observed in the intergranular film at the interface. Complete epitaxy of aluminum and silicon cations from the IGF was observed on the oxygen termination of the crystal surface. Calcium segregated to specific sites at the interface in all systems studied. Segregation of aluminum ions to the interface was observed from IGFs with high Al2O3 content. High-SiO2 IGFs impeded the growth of the first of the two aluminum layers parallel to the basal plane, whereas CaO promoted the growth of this layer. However, CaO impeded the growth of the second aluminum layer parallel to the basal plane.
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M3 - Article
VL - 83
SP - 2273
EP - 2281
JO - Journal of the American Ceramic Society
JF - Journal of the American Ceramic Society
SN - 0002-7820
IS - 9
ER -