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

Abstract

In radiation damage cascade displacement spikes ions and electrons can reach very high temperatures and be out of thermal equilibrium. Correct modelling of cascades with molecular dynamics should allow for the non-adiabatic exchange of energy between ions and electrons using a consistent model for the electronic stopping, electronic temperature rise, and thermal conduction by the electrons. We present a scheme for correcting 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.

31 pages, 6 figures. This is an author-created, un-copyedited version of an article submitted for publication in : J. Phys.: Condens. Matter. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it

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