Atomic Movies of Laser-Induced Structural and Phase Transformations from Molecular Dynamics Simulations

Abstract

Molecular dynamics (MD) simulations of laser-materials interactions are playing an important role in investigation of complex and highly non-equilibrium processes involved in short pulse laser processing and surface modification. This role is defined by the ability of MD simulations to reveal in-depth information on the structural and phase transformations induced by the laser excitation and, at the same time, to provide clear visual representations, or “atomic movies,” of laser-induced dynamic processes. This chapter provides a brief overview of recent progress in the description of laser coupling and relaxation of photo-excited states in metals, semiconductors, insulators and molecular systems within the general framework of the classical MD technique and presents several examples of MD simulations of laser melting, generation of crystal defects, photomechanical spallation, explosive boiling and molecular entrainment in laser ablation. Possible directions of future progress in atomistic modeling of laser-materials interactions and the potential role of MD simulations in the design of an integrated multiscale computational model capable of accounting for interrelations between processes occurring at different time- and length-scales are discussed.