Inclusion and validation of electronic stopping in the open source LAMMPS code

Electronic stopping (ES) of energetic atoms is not taken care of by the interatomic potentials used in molecular dynamics (MD) simulations when simulating collision cascades. The Lindhard-Scharff (LS) formula for electronic stopping is therefore included as a drag term for energetic atoms in the open source large scale atomic molecular massively parallel simulator (LAMMPS) code. In order to validate the ES implementation, MD simulations of collision cascades at primary knock-on atom (PKA) energies of 5, 10 and 20 keV are carried out in W and Fe in 100 random directions. The total ES losses from the MD simulations show energy straggling due to the stochastic nature of the phenomena. Thelosses due to ES are compared with that predicted by theNorgett-Robinson-Torrens (NRT) model to validate our implementation. It is seenthat the root mean square deviation of ES losses from the MD implementation is around 10 % for both W and Fe compared to the NRT model. The velocity threshold above which electronic stopping is important is explored. The effect of ES on the number of defects in collision cascades is presented for Fe and W.