MD description of damage production in displacement cascades in copper and α-iron

Abstract

Molecular dynamics computer simulation was applied for an extensive study of primary damage creation in displacement cascades in copper and α-iron. Primary knock-on atom energy, E p, of up to 25 keV in copper and 100 keV in iron was considered for irradiation temperatures in the range 100–900 K. Special attention was paid to comprehensive statistical treatment of the number and type of defects created in cascades by conducting multiple simulations for each value of energy and temperature. The total number of point defects per cascade is significantly lower than that predicted by the NRT model and rather similar in the two metals. The fraction of self-interstitial atoms (SIAs) and vacancies that agglomerate in clusters in the cascade process was analysed in detail. The clustered fraction of SIAs increases with temperature increase and is larger in copper than iron. SIA clusters have a variety of forms in both metals and, although most are glissile clusters of parallel crowdions, a significant fraction are sessile. The latter include Frank dislocation loops in copper. Tightly packed arrangements of vacancies do not form in iron, and so the fraction of clustered vacancies depends strongly on the range within which point defects are defined to be near-neighbours. Arrangements of vacancies in first-neighbour sites are common in copper. Most are irregular stacking fault tetrahedra (SFTs). In 53 simulations of cascades with E p=25 keV at 100 K, the largest cluster formed contained 89 vacancies. The size spectrum of SFT-like clusters is similar to that found experimentally in neutron-irradiated copper, suggesting that the SFTs observed in experiment are formed directly in the cascade process.