Abstract
Molecular dynamics computer simulations were used to study the atomistic structure of intergranular films (IGFs) between two basal oriented Si3N4 crystals or between combined basal and prism oriented crystals. Ordering of the ions into the IGF induced by the crystal surfaces was observed using density profiles of the ions, although that ordering is effected by the roughness of the crystal surface. Density profiles of the sum of all ions misleadingly shows a rapid decay in the density oscillations and apparent ordering into the IGF. However, this is an artifact of the coincidence of the maximum in the peaks of one species with the minimum of another species and the actual oscillations of individual species extend into the IGF farther than the sum profile indicates. This result would have important implications regarding the density oscillations observed in physical experiments with regard to the actual extent of ordering into the IGF induced by the crystal surface.
| Original language | English |
|---|---|
| Pages (from-to) | 115-122 |
| Number of pages | 8 |
| Journal | Materials Science and Engineering A |
| Volume | 422 |
| Issue number | 1-2 |
| DOIs | |
| Publication status | Published - Apr 25 2006 |
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Keywords
- Interfaces
- Molecular dynamics simulations
- Structure
ASJC Scopus subject areas
- Materials Science(all)
Cite this
Molecular dynamics simulations of the atomistic structure of the intergranular film between silicon nitride grains : Effect of composition, thickness, and surface vacancies. / Garofalini, Steve.
In: Materials Science and Engineering A, Vol. 422, No. 1-2, 25.04.2006, p. 115-122.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Molecular dynamics simulations of the atomistic structure of the intergranular film between silicon nitride grains
T2 - Effect of composition, thickness, and surface vacancies
AU - Garofalini, Steve
PY - 2006/4/25
Y1 - 2006/4/25
N2 - Molecular dynamics computer simulations were used to study the atomistic structure of intergranular films (IGFs) between two basal oriented Si3N4 crystals or between combined basal and prism oriented crystals. Ordering of the ions into the IGF induced by the crystal surfaces was observed using density profiles of the ions, although that ordering is effected by the roughness of the crystal surface. Density profiles of the sum of all ions misleadingly shows a rapid decay in the density oscillations and apparent ordering into the IGF. However, this is an artifact of the coincidence of the maximum in the peaks of one species with the minimum of another species and the actual oscillations of individual species extend into the IGF farther than the sum profile indicates. This result would have important implications regarding the density oscillations observed in physical experiments with regard to the actual extent of ordering into the IGF induced by the crystal surface.
AB - Molecular dynamics computer simulations were used to study the atomistic structure of intergranular films (IGFs) between two basal oriented Si3N4 crystals or between combined basal and prism oriented crystals. Ordering of the ions into the IGF induced by the crystal surfaces was observed using density profiles of the ions, although that ordering is effected by the roughness of the crystal surface. Density profiles of the sum of all ions misleadingly shows a rapid decay in the density oscillations and apparent ordering into the IGF. However, this is an artifact of the coincidence of the maximum in the peaks of one species with the minimum of another species and the actual oscillations of individual species extend into the IGF farther than the sum profile indicates. This result would have important implications regarding the density oscillations observed in physical experiments with regard to the actual extent of ordering into the IGF induced by the crystal surface.
KW - Interfaces
KW - Molecular dynamics simulations
KW - Structure
UR - http://www.scopus.com/inward/record.url?scp=33645923736&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=33645923736&partnerID=8YFLogxK
U2 - 10.1016/j.msea.2006.01.009
DO - 10.1016/j.msea.2006.01.009
M3 - Article
VL - 422
SP - 115
EP - 122
JO - Materials Science & Engineering A: Structural Materials: Properties, Microstructure and Processing
JF - Materials Science & Engineering A: Structural Materials: Properties, Microstructure and Processing
SN - 0921-5093
IS - 1-2
ER -