Micro-damage evolution under intensive dynamic loading and its influence on constitutive and state equations for nanocrystalline NiTi alloy through molecular dynamics

In this study, to comprehensively reveal the damage mechanisms of NiTi alloys, molecular dynamics (MD) simulations were applied to examine the void evolution process under uniaxial and triaxial intensive dynamic loading. A single-crystal model was first used in the MD simulations. The calculation results revealed that the single-crystal NiTi model exhibited a similar damage response to brittle fracture. The corresponding damage mechanism was the rapid growth and coalescence of voids inside the material. Meanwhile, the defect influence was also examined for the single-crystal model, and the reduction effect of the ultimate stress value due to the stress concentration was analyzed quantitatively by the MD simulations. In addition, a polycrystalline model of NiTi was used in the MD simulations. Compared with the single-crystal model, the polycrystalline model showed an evident plastic stage under uniaxial loading due to dislocation slip. The MD simulation proved that the dislocations accumulated on the grain boundaries, which led to a stress concentration effect on the grain boundaries and sequentially resulted in void generation. However, the propagation and coalescence of voids were hindered by the grain interactions, which resulted in a ductile damage behavior inside the material. Based on this mechanism, the grain size influence was also studied in the MD simulations. It was discovered that the grain size effect in the damage stage resulted in a damage ductility enhancement with the decrease in the average grain size value. Finally, based on the relationships between the stress-strain curve, void fraction, and damage behavior, novel constitutive and state equations were proposed with damage terms to consider the void evolution process during the damage stage. The prediction results showed good agreement with the MD simulation data.