Effective electronic properties and coupling for two-temperature model-molecular dynamics simulation of ultrafast laser ablation of nickel

The accuracy of hybrid two temperature model-molecular dynamics (TTM-MD) simulations in predicting the ultrafast laser ablation phenomena in metals is influenced by the functional definition of subsystem properties and electronic-lattice coupling. In this work, laser ablation of nickel is simulated using hybrid TTM-MD with empirical and density function theory (DFT) derived electronic and coupling parameter sets. The investigation revealed that the empirically derived temperature-dependent parameterisation of electronic specific heat, thermal conductivity, and coupling factor enhanced the fidelity of electron–phonon nonequilibrium dynamics when used in conjunction with simple optical absorption models, aligning closely with prior experimental observations for nickel specimens. The TTM-MD setup is then coupled utilising two widely used coupling techniques – the temperature difference scaled and Langevin thermostat. It is found that the former exhibits increased tensile stress due to artificial enhancement of the collision cascade owing to deterministic nature of the coupling force. While the probabilistic nature of the Langevin thermostat offers more accurate predictions of the ablation threshold/yield. Under these conditions, the TTM-MD scheme is tested for a range of absorbed laser fluence, with ablation threshold, and the onset of phase explosion is determined as 115 and 270 mJ/cm2, respectively for a 1 picosecond (ps-) laser pulse.