Molecular dynamics simulation of tensile deformation of nano-single crystal aluminum

In order to research the mechanisms of tensile deformation at nanometer, molecular dynamics (MD) was employed to simulate the tension process of nano-single crystal aluminum (Al) under different temperatures. The results show that the stress–strain curves decrease after a linear increase up to the maximum abruptly because the first transition from elastic to plastic deformation and the slip take place. Then the multiple slips on the (1 1 1) planes continue to occur after the yield. At last, the plastic deformation causes ductile shear fracture. Atomistic simulations of tension at nanometer give results that agree with the phenomenological attributes of plasticity observed in macroscale experiments. The lower strain rate results in the lower yield stress. The tensile strength decreases at higher temperatures.