Dislocations, lattice slip, defects and rotated domains: The effect of a lattice misfit on supported thin-film metal oxides

Simulated amorphisation and recrystallisation has been employed to explore the structure of ultra-thin metal oxide films supported on a metal oxide su bstrate. The simulation methodology involves forcing the thin film to under go an amorphous transition before recrystallising, enabling various structu ral modifications to evolve during the course of the simulation in response solely to the lattice misfit and underlying support. The resulting atomist ic structure of dislocations (screw-edge and pure edge), defects (vacancies , interstitials and substitutions), lattice slip, coherent domains, commens urate regions and low angle rotated domains, identified to have evolved wit hin the thin films in response to the lattice misfit, are presented using c omputer graphics. Moreover, by performing atomistic simulations, which appr oach the meso-scale (31 100 Angstrom (2) interfacial simulation cell size), we have been able to account for the synergistic interactions between neig hbouring structural features, which may lead to changes in their basic stru cture.