Abstract
Molecular dynamics simulations of calcium silicate (CaSiO 3) intergranular films that were formed during the liquid-phase sintering of alumina (Al 2O 3) ceramics were conducted. A constant-pressure algorithm was used in the simulations to accommodate changes in the sample size during heat treatment and tensile tests. A model of the grain boundary that was wetted by glass was created by melting the silicate film between two Al 2O 3 surfaces with the basal orientation. Samples with different film thicknesses and CaO contents were studied. The presence of an ordered interface in the atomistic structure of the mostly amorphous films was revealed. Calcium additives segregated preferentially into the ordered SiO 2/Al 2O 3 interface regions. Increased addition of calcium further promoted the ordering and increased stability of the films. Tensile strength was evaluated and showed an increase with low calcium additions, followed by strength reduction at higher CaO additions. Two modes of fracture were observed in the simulations.
| Original language | English |
|---|---|
| Pages (from-to) | 1997-2004 |
| Number of pages | 8 |
| Journal | Journal of the American Ceramic Society |
| Volume | 80 |
| Issue number | 8 |
| Publication status | Published - Aug 1997 |
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ASJC Scopus subject areas
- Ceramics and Composites
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Atomistic structure of calcium silicate intergranular films in alumina studied by molecular dynamics simulations. / Blonski, Slawomir; Garofalini, Steve.
In: Journal of the American Ceramic Society, Vol. 80, No. 8, 08.1997, p. 1997-2004.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Atomistic structure of calcium silicate intergranular films in alumina studied by molecular dynamics simulations
AU - Blonski, Slawomir
AU - Garofalini, Steve
PY - 1997/8
Y1 - 1997/8
N2 - Molecular dynamics simulations of calcium silicate (CaSiO 3) intergranular films that were formed during the liquid-phase sintering of alumina (Al 2O 3) ceramics were conducted. A constant-pressure algorithm was used in the simulations to accommodate changes in the sample size during heat treatment and tensile tests. A model of the grain boundary that was wetted by glass was created by melting the silicate film between two Al 2O 3 surfaces with the basal orientation. Samples with different film thicknesses and CaO contents were studied. The presence of an ordered interface in the atomistic structure of the mostly amorphous films was revealed. Calcium additives segregated preferentially into the ordered SiO 2/Al 2O 3 interface regions. Increased addition of calcium further promoted the ordering and increased stability of the films. Tensile strength was evaluated and showed an increase with low calcium additions, followed by strength reduction at higher CaO additions. Two modes of fracture were observed in the simulations.
AB - Molecular dynamics simulations of calcium silicate (CaSiO 3) intergranular films that were formed during the liquid-phase sintering of alumina (Al 2O 3) ceramics were conducted. A constant-pressure algorithm was used in the simulations to accommodate changes in the sample size during heat treatment and tensile tests. A model of the grain boundary that was wetted by glass was created by melting the silicate film between two Al 2O 3 surfaces with the basal orientation. Samples with different film thicknesses and CaO contents were studied. The presence of an ordered interface in the atomistic structure of the mostly amorphous films was revealed. Calcium additives segregated preferentially into the ordered SiO 2/Al 2O 3 interface regions. Increased addition of calcium further promoted the ordering and increased stability of the films. Tensile strength was evaluated and showed an increase with low calcium additions, followed by strength reduction at higher CaO additions. Two modes of fracture were observed in the simulations.
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UR - http://www.scopus.com/inward/citedby.url?scp=0031199954&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:0031199954
VL - 80
SP - 1997
EP - 2004
JO - Journal of the American Ceramic Society
JF - Journal of the American Ceramic Society
SN - 0002-7820
IS - 8
ER -