The evolution behavior of residual stress and microstructure of TC6 titanium alloy under laser shock peening (LSP) were investigated using finite element (FE) and molecular dynamics (MD) simulations combined with experiments. The propagation process of laser-induced stress wave and plastic deformation behavior of TC6 titanium alloy model were studied using FE software with ABAQUS. The FE simulation results showed that increasing laser energy and impact time could increase the amplitude of compressive residual stress (CRS) to a certain extent, while a higher overlapping rate improved the CRS uniformity. The experimental results of residual stress testing based on XRD technology were consistent with the FE simulation results. Based on the piston shock method, the microstructural evolution process of α phase of titanium alloy under different shock velocities was simulated using MD software with LAMMPS. Laser shock wave promoted the transformation of hexagonal close-packed (HCP) structure to body-centered cubic (BCC) and face-centered cubic (FCC) structures in titanium alloy, and the generated dislocation density increased with increasing shock velocity. The severe plastic deformation caused by laser shock wave induced the formation of mechanical twin, subgrain and stacking fault, which was consistent with the (transmission electron microscope) TEM characterization results.
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