Multiscale modeling of femtosecond laser irradiation on copper film with electron thermal conductivity from ab initio calculation

摘要

By combining ab initio quantum mechanics calculation and Drude model,electron temperature and lattice temperature dependent electron thermalconductivity is calculated and implemented into a multiscale model of lasermaterial interaction, which couples the classical molecular dynamics andtwo-temperature model. The results indicated that the electron thermalconductivity obtained from ab initio calculation leads to faster thermaldiffusion than that using the electron thermal conductivity from empiricaldetermination, which further induces deeper melting region, larger number ofdensity waves travelling inside the copper film and more various speeds ofatomic clusters ablated from the irradiated film surface.