Atomistic mechanisms of strain relaxation due to ductile void growth in ultrathin films of face-centered-cubic metals

A comprehensive computational analysis is reported of the atomistic mechanisms of strain relaxation and failure in free-standing Cu thin films under applied biaxial tensile strain for strain levels up to 6%. The analysis focuses on nanometer-scale-thick films with a preexisting void extending across the film thickness and the film plane oriented normal to the [111] crystallographic direction. Our computational study is based on isothermal-isostrain large-scale molecular-dynamics simulations within an embedded-atom-method parametrization for Cu. Our analysis has revealed various regimes in the film's mechanical response as the applied strain level increases. Within the considered strain range, after an elastic response at a low strain (<2%), void growth is the major strain relaxation mechanism mediated by the emission of perfect screw dislocation pairs from the void surface and subsequent dislocation propagation; as a result, a plastic zone forms around the void. Plastic deformation is accompanied by the glide motion of the dislocations emitted from the void surface, void surface morphological transitions, formation of a step pattern on the film's surfaces, dislocation jogging, vacancy generation due to gliding jogged dislocations, dislocation-vacancy interactions, vacancy pipe diffusion along dislocation cores, as well as dislocation-dislocation interactions. The increase in film surface roughness with increasing strain eventually leads to nucleation and propagation from the film surfaces of threading dislocation loops, which ultimately break up when they reach the opposite free surface of the thin film