Molecular dynamics (MD) simulation of uniaxial tension of β-Sn single crystals with nanocracks

摘要

Single crystals of β-Sn with artificial nanocracks were simulated with molecular dynamics (MD) method. A pairwise sum of Morse potentials was used to describe the interatomic interactions between Sn atoms in the single crystal of pure β-Sn. Uniaxial tensile force was applied along two different directions, (010) and (001), respectively for different simulated specimens. It was found that when the applied tensile force was along the (001) direction, more dislocations were emitted from the crack tip than when the applied tensile force was along the (010) direction. Polygonization was observed, when the applied force along the (001) direction was removed from the simulated specimen. This was similar to polygonization observed in in-situ tensile test conducted in transmission electron microscope (TEM).