A New Non-Equilibrium Molecular Dynamics Simulation Method for Rapid Solidification

ABSTRACTA new non-equilibrium Molecular Dynamics (NEMD) computer simulation method has been developed to study ultra-rapid melting and resolidification processes, e.g. laser annealing, ion implantation, etc. An atomic-level description of the material is combined with a new simulation technique to produce thermodynamic, structural and kinetic information as a function of time. Experimentally realistic values of the energy fluence, pulse duration and substrate temperature are used as input to the simulation. Rapid heat transfer simulating the action of the energy input is then set up allowing a complete prediction of the undercooling and associated kinetic properties. As such this new method offers the most realistic simulation model for rapid thermal processing to date.