Molecular dynamics study on threshold displacement energies in Fe-Cr alloys

The threshold displacement energies (Ed) of Fe and Cr atoms in Fe-Cr alloys with Cr contents ranging from 0% to 21% have been obtained with molecular dynamics (MD) method. The values of Ed have been calculated along the three high-symmetry crystallographic directions [0 0 1], [0 1 1] and [1 1 1], a slightly 2° tilt from these directions, and a high-index crystallographic directions [1 3 5]. The results showed that [0 1 1] crystallographic direction had the highest Ed among the three high-symmetry directions in each Cr content alloy. Fe-9Cr had higher weighted average Ed than the other Cr content alloys for both Fe and Cr PKA due to its statistically high Ed along the [0 1 1] crystallographic direction up to 44.3 eV. And the statistical analysis on the primary damage configuration demonstrated that 〈1 1 0〉Fe-Fe dumbbells were the dominant defect structures after relaxation. These data can enrich the database of Ed in Fe-Cr alloys and have potential applications in guiding the optimization design of radiation-resistant RAFM steels.