Including electronic effects in damage cascade simulations

A method for including the effects of electronic losses and electron–phonon coupling in radiation damage simulations has been developed and implemented for 10 keV cascades in Fe. The MD simulations are coupled to a continuum model for the electronic energy and energy lost by the atoms, due to electronic friction and electron–phonon coupling, is gained by electronic system. Electronic energy transport is described by the heat diffusion equation and energy is returned to the lattice via a stochastic force. Thus the temperature of the atomic system is controlled by a Langevin thermostat at the local electronic temperature, which varies with time and space. The results of simulations with this inhomogeneous thermostat are compared with those of homogeneous (constant temperature) thermostat simulations for a range of electron–phonon coupling strengths. The residual defect concentration was found to have a non-monotonic variation with coupling strength.