Molecular dynamics simulation of crack growth in nanocrystalline nickel considering the effect of accumulated plastic deformation

Molecular dynamics simulations are conducted to investigate atomic stress and plastic strain distribution in pre- cracked crystalline nickel, along with microstructure evolution. The plastic strain calculation method is improved by refining neighboring atom selection. A new parameter for measuring plastic strain concentration allows for comparison across different crystallographic directions. The effects of temperature, strain rate, crystallographic direction, loading mode, grain boundary and grain size are evaluated. At elevated temperature, crack tip blunting becomes obvious, and crack propagation decelerates. The crack propagates through void nucleation, growth, and eventual linkage with the original crack. Higher temperature increases the plasticity limit of void nucleation. Strain rates show a positive correlation with plasticity limit but a negative correlation with crack growth rate and final length. Crystallographic direction influences crack propagation, with crystal (100 ) exhibiting significant crack propagation, while (110 ) and (111 ) demonstrating marked resistances to crack propagation. Crystal (100 ) has the highest plastic deformation concentration near the crack tip. Loading mode affects plastic deformation accumulation. In-plane shear results in less plastic deformation and less obvious crack propagation. In bi-crystals, the relative rotation angle between grains significantly influences crack propagation. X-rotation of the right grain most significantly impedes crack propagation, while y- and z-rotation tend to cause the crack to cross the grain boundary. In polycrystals, plastic deformation accumulation at grain boundaries is significant, with the crack tending to propagate along grain boundaries. Plastic strain and concentration parameter peaks are lower in grain boundaries than in single crystals, indicating weaker stability. The results demonstrate that the failure process of crystalline nickel is intricately linked to the stress and plastic strain distribution around the crack tip. The plastic strain and concentration parameter are more accurate predictors of crack propagation than atomic stress.