Defect production, annealing kinetics and damage evolution in α-Fe: An atomic-scale computer simulation

Abstract Radiation-induced microstructural and compositional changes in solids are governed by the interaction between the fraction of defects that escape their nascent cascade and the material. We use a combination of molecular dynamics (MD) and kinetic Monte Carlo (KMC) simulations to calculate the damage production efficiency and the fraction of freely migrating defects in α-Fe at 600 K. MD simulations provide information on the nature of the primary damage state as a function of recoil energy, and on the kinetics and energetics of point defects and small defect clusters. The KMC simulations use as input the MD results and provide a description of defect diffusion and interaction over long time and length scales. For the MD simulations, we employ the analytical embedded-atom potential developed by Johnson and Oh for α-Fe, including a modification of the short-range repulsive interaction. We use MD to calculate the diffusivities of point defects and small defect clusters and the binding energy of small ...

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