Modelling the primary damage in Fe and W: Influence of the short range interactions on the cascade properties: Part 1-Energy transfer

The primary damage in metallic alloys, i.e. the point defect distribution resulting from the interaction between an energetic particle and a metallic matrix has been investigated for more than 60 years using atomistic simulations. The defect distribution produced in cascades is sensitive to the equilibrium part of the potential as well as its hardened part. An analysis based on large statistics of molecular dynamics simulations and comparison with different embedded atom method potentials in Fe and W allows to rationalize the potential behavior. Correlations between static non-equilibrium properties (quasi static drag (QSD)), threshold displacement energies (TDE), replacement collision sequences (RCS) along the < 110 > direction have been revealed. Along this direction, the lower the TDE, the lower the QSD and the more energy is transmitted along the < 110 > direction during the RCS, i.e. the softest potentials are the ones for which the most energy is transmitted from the PKA to the first head-on atom in the direction of the RCS sequence. (C) 2021 The Author(s). Published by Elsevier B.V. All rights reserved.