Thermodynamic modeling of the initial microstructural evolution of oxide films grown on bare copper

A thermodynamic model is presented that predicts the initial growth of either a (semi-) coherent crystalline oxide phase or an amorphous oxide phase (with a subsequent amorphous-to-crystalline transition) on a bare metal as function of the substrate orientation, growth temperature and film thickness. The model accounts for possible relaxation of growth stresses by plastic deformation. The direct formation and growth of semi-coherent, crystalline Cu2O is predicted by application of the model to oxide overgrowth on bare Cu{111}, Cu{100} and Cu{110}. For oxide overgrowths on Cu{111} and Cu{110}, a square grid of misfit dislocations with a dislocation distance of about six Cu2O unit cells would occur on the basis of the model calculations, which agrees with experimental observations reported for Cu{111} in the literature. On Cu{100} an array of misfit dislocations is formed along the single direction of high lattice mismatch.