Effects of pulsed laser processing on structural evolution of diamonds - A molecular dynamics and experimental study

Abstract

The pulsed laser processing has been used for machining ultrahard diamonds. However, structural evolutions, along with microscopic mechanisms, have hardly been clarified. In the present study, a molecular dynamics model for describing the pulsed laser processing of diamonds was developed, and the calculation results were verified through corresponding experiments, by using the typical nanosecond pulsed laser processing. At first, the temporal evolution of the temperature field was calculated, establishing the correlation between the temperature distribution and material ablation phenomena. Besides, intricacies of dislocation generation mechanism were elaborately explained, indicating that stress waves played prominent roles in formation and propagation of dislocations. In order to understand the phase transition phenomena, including the graphitization, vaporization and solidification, variations in coordination numbers based on calculations, together with Raman and XPS characterizations on diamond samples before and after laser processing, were examined and compared. Moreover, different effects of the pulsed laser processing on polycrystalline and monocrystalline diamonds were compared. It was found that the polycrystalline diamond shows lower rate of temperature fall and lower velocity of stress waves. This study provides valuable insights into the microscopic mechanisms governing pulsed laser processing of diamonds, thereby broadening the scope for optimizing laser machining processes.