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 |
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Pages (from-to) | 1015-1018 |
Number of pages | 4 |
Journal | Materials Transactions |
Volume | 50 |
Issue number | 5 |
DOIs | |
Publication status | Published - May 2009 |
Keywords
- Alumina
- Dislocation core
- Hybrid quantum/classical method
- Molecular dynamics
ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering