Molecular-dynamics simulations were used to investigate the atomic and electronic

structures of a basal edge dislocation in α-Al2O3. The core structure, consisting of

two non-stoichiometric partial dislocations, was examined using an empirical

interatomic-potential model and a hybrid quantum/classical approach. The atomic

rearrangements in the full and partial dislocation cores were analyzed. The local

electronic structure in the full dislocation core was evaluated by using the densityfunctional

method applied to a quantum-cluster region in the hybrid simulations.

Interaction potentials between partial dislocations were investigated by using the

classical model. The results showed that the partials aligned normal to a basal plane

({00•1}) had a short-range repulsive nature within approximately 8Å.

Classical and Hybrid Density-Functional/Classical Molecular Dynamics Study of

Dislocation Core in Alumina Ceramic. K.Tsuruta, T.Koyama, S.Ogata: Materials

Transactions, 2009, 50[5], 1015-8