Computer simulation of cascade damage in iron: PKA mass effects

Full text of publication follows: Results are presented from an extensive series of computer simulations of the damage created by displacement cascades in alpha-iron. The objective has been to determine for the first time the effect of the mass of the primary knock-on atom (PKA) on defect number, defect clustering and cluster morphology. Cascades with PKA energy in the range 5 to 20 keV have been simulated by molecular dynamics for temperature up to 600 K using an interatomic potential for iron for which the energy difference between the <110> dumbbell interstitial and the <111> crowdion is close to the value from ab initio calculation (Ackland et al., J. Phys.: Condens. Matter 2004). At least 30 cascades have been simulated for each condition in order to generate reasonable statistics. The influence of PKA species on damage has been investigated in two ways. In one, the PKA atom was treated as an Fe atom as far as its interaction with other atoms was concerned, but its atomic weight (in amu) was either 12 (C), 56 (Fe) or 209 (Bi). Pairs of Bi PKAs have also been used to mimic heavy molecular ion irradiation. In the other approach, the short-range pair part of the interatomic potential was changed from Fe-Fe to that for Bi-Fe, either with or without a change of PKA mass, in order to study the influence of high-energy collisions on the cascade outcome. It is found that PKA mass is more influential than the interatomic potential between the PKA and Fe atoms. At low cascade energy (5-10 keV), increasing PKA mass leads to a decrease in number of interstitials and vacancies. At high energy (20 keV), the main effect of increasing mass is to increase the probability of creation of interstitial and vacancy clusters in the form of 1/2<111> and <100> dislocation loops. The simulation results are consistent with experimental TEM observations of damage in irradiated iron. (authors)