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

Abstract

Simulated amorphisation and recrystallisation has been employed to explore the structure of ultra-thin metal oxide films supported on a metal oxide substrate. The simulation methodology involves forcing the thin film to undergo an amorphous transition before recrystallising, enabling various structural modifications to evolve during the course of the simulation in response solely to the lattice misfit and underlying support. The resulting atomistic structure of dislocations (screw-edge and pure edge), defects (vacancies, interstitials and substitutions), lattice slip, coherent domains, commensurate regions and low angle rotated domains, identified to have evolved within the thin films in response to the lattice misfit, are presented using computer graphics. Moreover, by performing atomistic simulations, which approach the meso-scale (31100 Ų interfacial simulation cell size), we have been able to account for the synergistic interactions between neighbouring structural features, which may lead to changes in their basic structure.