Incorporating non-adiabatic effects in Embedded Atom potentials for radiation damage cascade simulations

In radiation damage cascade displacement spikes ions and electrons can reach very high temperatures and be out of thermal equilibrium. Cor-rect modelling of cascades with molecular dynamics should allow for the non-adiabatic exchange of energy between ions and electrons using a con-sistent model for the electronic stopping, electronic temperature rise, and thermal conduction by the electrons. We present a scheme for correct-ing embedded atom potentials for these non-adiabatic properties at the level of the second-moment approximation, and parameterize for the bcc transition metals above the Debye temperature. We use here the Finnis-Sinclair and Derlet-Nguyen-Manh-Dudarev potentials as models for the bonding, but the corrections derived from them can be applied to any suitable empirical potential