Atomistic structure and thermal stability of dislocation loops, stacking fault tetrahedra, and voids in face-centered cubic Fe

Abstract

Irradiation-induced hardening and changes to mechanical properties can often lead to material degradation and can limit the operation of reactor components. In addition, changes to mechanical properties can be a precursor to other material environmental degradation. Dislocation loops, stacking fault tetrahedra (SFT), and voids are major irradiation-induced lattice defects that occur in structural materials and are often observed post-irradiation. However, these defects are often considered only as obstacles to dislocation motion, with hardening assumed to be dependent on the habit plane and Burgers vector of the defect. The stability and nature of dislocation loops and SFTs with temperature are often overlooked, and this may play a crucial role in the mechanical properties of structural materials. We combine high-resolution transmission electron microscopy (HR-TEM) and atomistic simulations to determine the atomistic configurations and thermal stability of dislocation loops and SFTs. Dislocation dissociations are observed in both vacancy and interstitial-type perfect dislocation loops as well as in vacancy-type Frank loops, whereas interstitial-type Frank loops remain stable and are the least influenced by temperature. Triangle-shaped intrinsic stacking faults are formed at the edges of Frank vacancy loops, and a direct transformation from triangle-shaped Frank vacancy loops to SFTs is observed in atomistic simulations. SFTs are energetically more stable than Frank vacancy loops based on formation energy calculations in pure face-centered cubic Fe, which may explain why vacancy-type Frank loops are infrequently observed experimentally. The motivation for this study is to develop a framework for the stability and nature of irradiation defects as a function of temperature, which will be subsequently used for more complex (alloy) systems.