A molecular dynamics study of void initiation and growth in monocrystalline and nanocrystalline copper

MD simulations in monocrystalline and nanocrystalline copper were carried out with LAMMPS to reveal void growth mechanisms. The specimens were subjected to both tensile uniaxial and hydrostatic strains; the results confirm that the emission of (shear) loops is the primary mechanism of void growth. The expansion of the loops and their cross slip leads to the severely work hardened layer surrounding a growing void. Calculations were carried out on voids with different sizes, and a size dependence of the stress response to emitted dislocations was observed, in disagreement with the Gurson model which is scale independent. The growth of voids simulated by MD is compared with the Cocks-Ashby constitutive model and significant agreement is found. The density of geometrically-necessary dislocations as a function of void size is calculated based on the emission of shear loops and their outward propagation. Calculations were also carried out for a void at the interface between two grains sharing a tilt boundary. The results show similar dislocation behaviors. A code that uses Voronoi tessellation for constructing nanocrystalline structures was developed and used to prepare the structures for simulations. Nanocrystal simulations reveal grain sliding and grain rotation as the nanocrystal deformed. Voids were nucleated at grain junctions and grew to coalescence as dislocations accommodated the material transfer. A code that can be used during post-processing to extract useful dislocation information from MD simulation data was partially developed and proved the feasibility of automatically analyzing dislocation