Atomistic insight into laser shock peening response of α-titanium: an experimentally verified simulation study

Laser shock peening (LSP) can induce severe plastic deformation in the surface zone of metallic materials, which potentially enhances their mechanical properties. Although it is widely recognized that the improvement of mechanical properties can be attributed to microstructure evolution, the microstructural characteristics and response under different LSP parameters are complex, leading to distinct mechanical behaviors of materials at the macroscale. Besides, the exceedingly brief duration of LSP also poses considerable challenges to capture the microstructure evolution within the surface layer of materials. Therefore, to grasp a first in-situ atomistic insight into LSP response of α-titanium, molecular dynamics method is applied to simulate laser incidence at the [ 10 1 ¯ 0 ] crystallographic orientation with various energy densities. The results show that the lattice reorientation and dislocation slip dominate the plastic deformation at low laser energy density, while stacking faults and crystal disordering are the primary microstructural features at high laser energy density. The above shock-induced microstructures are verified by transmission electron microscopy (TEM) observations. Further, varied microscale plastic deformation modes under varying shock energies are proposed based on Schmid factors and energy barriers. The findings bridge laser energy to post-processing microstructure of α-titanium, which paves the way for improving mechanical properties of materials by optimizing LSP treatment parameters.