Molecular Dynamics Simulations of Microstructural Evolution in Pure Titanium under Laser Shock Peening

Impacts of laser shock peening (LSP) on the evolution characteristics of microstructure in commercially pure α-phase titanium (α-Ti) are explored by molecular dynamics (MD) simulations of high strain-rate compression. The EAM potential (Zhou potential) is selected for its ability to capture the evolution of microstructures. Considering the LSP-induced peak plasma pressure, the strain rate during the simulated shock compression process is set at 10^9 s-1 to replicate the LSP process. The stress-strain curve of the α-Ti under high strain-rate compression is obtained. The maximum equivalent stress reaches 3.6 GPa, consistent with the theoretically calculated value. The simulation results reveal that mechanical twins (MTs) are activated at a strain of 3%. The number of mechanical twins increases and eventually stabilizes, forming a network structure throughout the grains. In the meantime, numerous partial dislocations are generated adjacent to the grain boundaries. The dislocation density also increases with strain and dislocation reactions occur. Moreover, grain refinement is identified. The grain size is refined from the initial ~ 8 nm to ~ 4 nm in the polycrystalline α-Ti. Twinning, together with dislocation-mediated plasticity, drives the refinement of grain size. Gradients of twin density, dislocation density, and grain size density are induced by LSP on the surface of α-Ti. This study comprehensively investigates how LSP influences the evolution of microstructures by MD simulations. It develops an innovative numerical strategy that offers a foundation for elucidating the underlying mechanisms of LSP.