Mechanical Characteristics and Failure Mechanism of Nano-Single Crystal Aluminum Based on Molecular Dynamics Simulations: Strain Rate and Temperature Effects

Besides experimental methods, numerical simulations bring benefits and great opportunities to characterize and predict mechanical behaviors of materials especially at nanoscale. In this study, a nano-single crystal aluminum (Al) as a typical face centered cubic (FCC) metal was modeled based on molecular dynamics (MD) method and by applying tensile and compressive strain loadings its mechanical behaviors were investigated. Embedded atom method (EAM) was employed to represent the interatomic potential of the system described by a canonical ensemble. Stress-strain curves and mechanical properties including modulus of elasticity, Poisson’s ratio, and yield strength were determined. Furthermore, the effects of strain rate and system temperature on mechanical behavior were obtained. It was found that the mechanical properties exhibited a considerable dependency to temperature, but they hardly changed with increase of strain rate. Moreover, nucleation and propagation of dislocations along the plane of maximum shearing stress were the mechanisms of the nanocrystalline Al plastic deformation.