Full Energy Range Primary Radiation Damage Model

A full energy range primary radiation damage model is here presented. It is based on the athermal recombination corrected displacements per atom (arc-dpa) model but includes a proper treatment of the low-energy near threshold conditions and is fully applicable to metallic materials. Ab initio (AIMD) and classical molecular dynamics (MD) simulations are used to validate the model for various bcc, fcc and hcp metals. For bcc and hcp metals, the simulation results fit very well with the model. For fcc metals there are slight deviations between the model and direct simulation results which are due to qualitative differences in the threshold energy surfaces of fcc metals with respect to bcc and hcp metals according to our classical MD simulations. Nevertheless, the model is a clear improvement over the arc-dpa for near-threshold conditions also for fcc metals. The minimum threshold displacement energy (TDE) is an additional term in the damage model. We calculated minimum TDEs for various metal materials using AIMD. In general, the calculated minimum TDEs are in very good agreement with experimental results. Moreover, a discrepancy in the literature for the TDE in fcc Ni is here resolved. The most significant implications of introducing this full energy range damage model will be for estimating the effect of weak particle-matter interactions, such as for γ - and electron-radiation-induced damage as well as for light ion-matter interactions.