Molecular dynamic simulations evaluating the effect of the stacking fault energy on defect formations in face-centered cubic metals subjected to high-energy particle irradiation

S Terayama and Y Iwase and S Hayakawa and T Okita and M Itakura and K Suzuki, COMPUTATIONAL MATERIALS SCIENCE, 195, 110479 (2021).

DOI: 10.1016/j.commatsci.2021.110479

Austenitic stainless steels, which are used as incore structural materials in light water reactors, are characterized by an extremely low stacking fault energy (SFE) among face-centered cubic (FCC) metals. To evaluate the effects of SFE on defect formation under high-energy particle irradiation, molecular dynamics simulations were performed using the interatomic potential sets for FCC metals with different SFEs and a primary knock-on atom energy (EPKA) of 100 keV at 600 K. The results show that the number of residual defects is independent of the SFE. However, the characteristics of self-interstitial atom (SIA) clusters do depend on the SFE. For clusters smaller than a certain size, the ratio of glissile SIA clusters decreases as the SFE increases, which is similar to the trend observed at the low EPKA. However, for larger clusters, which can be detected only at a high EPKA, the ratio of glissile clusters increases. These results correspond to static energy calculations, in which the difference in the formation energy between a Frank loop and perfect loop (Delta EF-P) for the small clusters decreases as the SFE increases. In contrast, for the larger clusters, the SFE dependence of Delta EF-P changes due to the shape restrictions of stable perfect loops. At a high temperature of 600 K, large vacancy clusters with stacking faults can be detected at EPKA = 100 keV, resulting in the enhanced formation of these clusters at lower SFEs. Furthermore, several of these clusters were similar to perfect loops, with the edges split into two partial dislocations with stacking faults, although the largest clusters detected at low EPKAs were similar to stacking fault tetrahedrons.

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