Molecular dynamics simulation of optimized shearing routes in single- and polycrystalline aluminum

A recently developed approach to exploring cavitation and fracture processes from molecular dynamics simulations is transferred to shear deformation. The unprejudiced mechanistic analysis is demonstrated for two test cases, a single crystalline model of aluminum and a modified aluminum block. The modification is initially incorporated by removing an atomic layer from the single crystalline model. However, in the course of sampling the trajectory space of deformation routes, this deficient structure is optimized in favor of a polycrystal. For the latter model, our approach allows the investigation of shear deformation by dislocation slipping along the grain boundaries.