Molecular dynamics study of the interaction between symmetric tilt Σ5(2 1 0) 〈0 0 1〉 grain boundary and radiation-induced point defects in Fe-9Cr alloy

Abstract

Molecular dynamics (MD) method was conducted to investigate the interaction between symmetric tilt Σ5(2 1 0) 〈0 0 1〉 grain boundary (GB) and irradiation-induced point defects in Fe-9Cr alloy. Effects of the temperatures and distances from primary knock-on atom (PKA) to GB on the maximum number of defects and surviving number of defects were studied based on the calculated results. It is found that the maximum number of defects varied with the distance from GB to the PKA. The results also showed that the maximum number of defects had a positive correlation with temperature, while the surviving number of defects had a negative correlation with temperature. Further study showed that there was a higher recombination rate for the defects in grain interior than that in the vicinity of the GB, and the ratio of Cr atoms in interstitial atoms was slightly higher than that in the matrix.