Abstract
We perform molecular-dynamics simulations to investigate the atomic and electronic structures of a basal edge dislocation in α-Al 2O3. The core structure consisting of two non-stoichiometric partial dislocations, which has been recently proposed by an experiment, is examined by an empirical interatomic-potential model and by a hybrid quantum/classical approach. The atomic rearrangements in the full and in the partial dislocation cores are analyzed. The local electronic structure in the full dislocation core is evaluated by the density-functional method applied for a quantum-cluster region in the hybrid simulations. Interaction potentials between partial dislocations are investigated by the classical model. Results preliminarily obtained show that the partials aligned normal to a basal plane ({0001}) has a short-ranged repulsive nature approximately within 8 Å.
| Original language | English |
|---|---|
| Pages (from-to) | 1015-1018 |
| Number of pages | 4 |
| Journal | Materials Transactions |
| Volume | 50 |
| Issue number | 5 |
| DOIs | |
| Publication status | Published - May 2009 |
Fingerprint
Keywords
- Alumina
- Dislocation core
- Hybrid quantum/classical method
- Molecular dynamics
ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics
- Mechanical Engineering
- Mechanics of Materials
Cite this
Classical and hybrid density-functional/classical molecular dynamics study of dislocation core in alumina ceramic. / Tsuruta, Kenji; Koyama, Toshiyuki; Ogata, Shuji.
In: Materials Transactions, Vol. 50, No. 5, 05.2009, p. 1015-1018.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Classical and hybrid density-functional/classical molecular dynamics study of dislocation core in alumina ceramic
AU - Tsuruta, Kenji
AU - Koyama, Toshiyuki
AU - Ogata, Shuji
PY - 2009/5
Y1 - 2009/5
N2 - We perform molecular-dynamics simulations to investigate the atomic and electronic structures of a basal edge dislocation in α-Al 2O3. The core structure consisting of two non-stoichiometric partial dislocations, which has been recently proposed by an experiment, is examined by an empirical interatomic-potential model and by a hybrid quantum/classical approach. The atomic rearrangements in the full and in the partial dislocation cores are analyzed. The local electronic structure in the full dislocation core is evaluated by the density-functional method applied for a quantum-cluster region in the hybrid simulations. Interaction potentials between partial dislocations are investigated by the classical model. Results preliminarily obtained show that the partials aligned normal to a basal plane ({0001}) has a short-ranged repulsive nature approximately within 8 Å.
AB - We perform molecular-dynamics simulations to investigate the atomic and electronic structures of a basal edge dislocation in α-Al 2O3. The core structure consisting of two non-stoichiometric partial dislocations, which has been recently proposed by an experiment, is examined by an empirical interatomic-potential model and by a hybrid quantum/classical approach. The atomic rearrangements in the full and in the partial dislocation cores are analyzed. The local electronic structure in the full dislocation core is evaluated by the density-functional method applied for a quantum-cluster region in the hybrid simulations. Interaction potentials between partial dislocations are investigated by the classical model. Results preliminarily obtained show that the partials aligned normal to a basal plane ({0001}) has a short-ranged repulsive nature approximately within 8 Å.
KW - Alumina
KW - Dislocation core
KW - Hybrid quantum/classical method
KW - Molecular dynamics
UR - http://www.scopus.com/inward/record.url?scp=67650446984&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=67650446984&partnerID=8YFLogxK
U2 - 10.2320/matertrans.MC200833
DO - 10.2320/matertrans.MC200833
M3 - Article
AN - SCOPUS:67650446984
VL - 50
SP - 1015
EP - 1018
JO - Materials Transactions
JF - Materials Transactions
SN - 1345-9678
IS - 5
ER -