A Molecular Dynamics Study of Laser-Excited Gold

Abstract

The structural evolution of laser-excited systems of gold has previously been measured through ultrafast MeV electron diffraction. However, there has been a long-standing inability of atomistic simulations to provide a consistent picture of the melt process, concluding in large discrepancies between the predicted threshold energy density for complete melt, as well as the transition between heterogeneous and homogeneous melting. We make use of two-temperature classical molecular dynamics simulations utilizing three highly successful interatomic potentials and reproduce electron diffraction data presented by Mo et al. We recreate the experimental electron diffraction data employing both a constant and temperature-dependent electron-ion equilibration rate. In all cases we are able to match time-resolved electron diffraction data, and find consistency between atomistic simulations and experiments, only by allowing laser energy to be transported away from the interaction region. This additional energy-loss pathway, which scales strongly with laser fluence, we attribute to hot electrons leaving the target on a timescale commensurate with melting.

References in corpus (2)

• Electron-phonon coupling in metals at high electronic temperatures
• Observation of inhibited electron-ion coupling in strongly heated graphite

Cited by in corpus (4)

• Full-scale ab initio simulations of laser-driven atomistic dynamics
• Energy relaxation and electron-phonon coupling in laser-excited metals
• Picosecond-scale Heterogeneous Melting of Metals at Extreme Non-equilibrium States
• MolDStruct: modelling the dynamics and structure of matter exposed to ultrafast X-ray lasers with hybrid collisional-radiative/molecular dynamics