Molecular Dynamics Simulations of Displacement Cascades in BCC-Fe: Effects of Dislocation, Dislocation Loop and Grain Boundary

PD Lin and SG Cui and JF Nie and L He and WD Cui, MATERIALS, 16, 7497 (2023).

DOI: 10.3390/ma16237497

The interactions between displacement cascades and three types of structures, dislocations, dislocation loops and grain boundaries, in BCC-Fe are investigated through molecular dynamics simulations. Wigner- Seitz analysis is used to calculate the number of point defects induced in order to illustrate the effects of three special structures on the displacement cascade. The displacement cascades in systems interacting with all three types of structure tend to generate more total defects compared to bulk Fe. The surviving number of point defects in the grain boundary case is the largest of the three types of structures. The changes in the atomic structures of dislocations, dislocation loops and grain boundaries after displacement cascades are analyzed to understand how irradiation damage affects them. These results could reveal irradiation damage at the microscale. Varied defect production numbers and efficiencies are investigated, which could be used as the input parameters for higher scale simulation.

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