Insights into Laser-Materials Interaction Through Modeling on Atomic and Macroscopic Scales

Computer simulations and theoretical analysis of laser-materials interactions are playing an increasingly important role in the advancement of modern laser technologies and broadening the range of laser applications. In this chapter, we first provide an overview of the current understanding of the laser coupling and transient variation of optical properties in metals, semiconductors and dielectrics, with the focus on the practical implications on the energy deposition and distribution in the irradiated targets. The continuum-level modeling of the dynamic evolution of laser-induced stresses, nonequilibrium phase transformations, and material redistribution within the laser spot are then discussed, and the need for the physical insights into the mechanisms and kinetics of highly nonequilibrium processes triggered by the laser excitation is highlighted. The physical insights can be provided by atomistic modeling, and several examples are discussed where large-scale molecular dynamics simulations are used for investigation of the mechanisms of the generation of crystal defects (vacancies, interstitials, dislocations, and twin boundaries) and the material redistribution responsible for the formation of laser-induced periodic surface structures in the single-pulse ablative regime. The need for the integrated computational approach fully accounting for the strong coupling between processes occurring at different time- and length-scales is highlighted.