**Large-scale molecular dynamics simulations of collision cascades caused
by primary knock-on atoms in Fe**

M Warrier and MC Valsakumar, RADIATION EFFECTS AND DEFECTS IN SOLIDS, 168, 615-619 (2013).

DOI: 10.1080/10420150.2013.792814

We report on large-scale molecular dynamics (MD) simulations of energetic primary knock-on atoms (PKA) in crystal BCC Fe. We carry out 1000 randomly directed PKA collision cascades simulations at PKA energies of 0.1, 0.5, 1, 2, 3, 4 and 5keV using the large-scale atomic molecular massively parallel simulator code. We study the statistical spread of the number of displaced atoms and recombination within a collision cascade in Fe. It is shown that the PKA must be launched in around a few hundred different randomly chosen directions for the variance in the number of displaced atoms to reach a steady value. We also compare our results for the number of displaced atoms with that from the Norgett, Robinson and Torrens model and other MD simulations of collision cascades.

Return to Publications page