Core structure and dissociation energetics of basal edge dislocation in α-Al2O3: A combined atomistic simulation and transmission electron microscopy analysis

Abstract Using large-scale molecular dynamics (MD) simulations, we investigate the energetics and local structures/stresses of partial dislocations, 1 / 3 〈 0 1 1 ¯ 0 〉 and 1 / 3 〈 1 0 1 ¯ 0 〉 , dissociated from the 1 / 3 〈 1 1 2 ¯ 0 〉 perfect basal edge dislocation in α-Al2O3. The validity of the model adopted in the simulation is confirmed by comparing with theoretical stress/strain distributions and with those experimentally obtained from a high-resolution transmission electron microscopy (HRTEM) observation. Partial dislocation pairs have a stable inter-core distance (∼2 nm), which is also a phenomenon that is observed in the HRTEM experiments. The distance between the partials can be explained quantitatively by the balance between an elastic core–core repulsion and an effective attractive force against the extension of stacking faults (SFs). A comparison is made for two types of core structures of partial dislocations: a pair of partials with Al-terminated/O-terminated extra-half planes and that with Al-/Al-terminated ones. The overall tendency of the inter-core interaction and the equilibrium distances are the same in both cases, whereas the Al–O-terminated pair is slightly favourable in energy at the equilibrium distance. A residual shear stress on the SF plane is observed in the MD results, which can be attributed to local atomic structure in the SF.