Large-scale atomistic simulations of surface nanostructuring by short pulse laser irradiation

The availability of petascale supercomputing resources has expanded the range of research questions that can be addressed in the simulations and, in particular, enabled large-scale atomistic simulations of short pulse laser nanostructuring of metal surfaces. A series of simulations performed for systems consisting of 10$^{\mathrm{8}}$ -- 10$^{\mathrm{9}}$ atoms is used in this study to investigate the mechanisms responsible for the generation of complex multiscale surface morphology and microstructure. At low laser fluence, just below the spallation threshold, a concurrent occurrence of fast laser melting, dynamic relaxation of laser-induced stresses, and rapid cooling and resolidification of the transiently melted surface region is found to produce a sub-surface porous region covered by a nanocrystalline layer. At higher laser fluences, in the spallation and phase explosion regimes, the material disintegration and ejection driven by the relaxation of laser-induced stresses and/or explosive release of vapor leads to the formation of complex surface morphology that can only be studied in billion-atom simulations. The first result from a billion atom simulation of surface nanostructuring performed on Titan will be discussed in the presentation.