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In radiation damage cascade displacement spikes ions and electrons can reachvery high temperatures and be out of thermal equilibrium. Correct modelling ofcascades with molecular dynamics should allow for the non-adiabatic exchange ofenergy between ions and electrons using a consistent model for the electronicstopping, electronic temperature rise, and thermal conduction by the electrons.We present a scheme for correcting embedded atom potentials for thesenon-adiabatic properties at the level of the second-moment approximation, andparameterize for the bcc transition metals above the Debye temperature. We usehere the Finnis-Sinclair and Derlet-Nguyen-Manh-Dudarev potentials as modelsfor the bonding, but the corrections derived from them can be applied to anysuitable empirical potential.

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