Comparative Molecular Dynamics Study of Graphitization Mechanisms in Nanosecond Laser Irradiation of Single-Crystal and Nanocrystalline Diamond

The mechanisms of material removal and structural transformation under laser radiation differ significantly between single-crystal diamond (SCD) and nanocrystalline diamond (NCD). This study employs atomic simulations to investigate the material removal mechanisms and structural transformation behaviors of SCD and NCD when subjected to laser irradiation. We analyze the effects of temperature and stress changes induced by laser radiation on structural transformations, revealing the driving mechanism behind graphitization transitions. Specifically, the thermal–mechanical coupling effect induced by lasers leads to graphitization in SCD, while in NCD, due to the stress concentration effects at the grain boundaries, graphitization preferentially occurs at these boundaries. The material removal processes for both SCD and NCD are attributed to thermal stress concentrations in the regions where the laser interacts with the diamond surface. This investigation provides a theoretical foundation for a more profound understanding of the behavior of diamond materials during laser irradiation.