Deformation mechanisms based on the multiscale molecular dynamics of a gradient TA1 titanium alloy

The heterogeneous gradient TA1 titanium alloy holds great potential for a wide range of industrial applications. Considering the influence of the gradient structure on the plastic deformation behavior of the material, the TA1 gradient polycrystalline model under uniaxial compression is established. The deformation behavior of TA1 gradient polycrystals under uniaxial compression is investigated by molecular dynamics simulation. The simulation shows that there is significant transmission during the plastic deformation of TA1 gradient polycrystals. The transmissibility of plastic deformation is specified by the alternating appearance of twinning and grain refinement. Besides, the uniaxial compression process is accompanied by active dislocation motions. Moreover, the movement of dislocations is a dynamic cyclic process. In the same uniaxial compression environment, the triggering of the plasticity mechanism in the gradient polycrystalline model is closely related to grain size. The smaller grain size crystals hardly produce plastic deformation. Grain boundary migration of medium grain size crystals dominates in plastic deformation. The proliferation of dislocations under compressive stress is the primary trigger mechanism in larger grain size crystals. In addition, the stress concentration phenomenon in regions with medium grain sizes is more significant than that in regions with larger and small grain sizes.