Meso-timescale atomistic simulations on coalescence process of He bubbles in Fe by SEAKMC method

Y Yamamoto and S Hayakawa and T Okita and M Itakura, COMPUTATIONAL MATERIALS SCIENCE, 229, 112389 (2023).

DOI: 10.1016/j.commatsci.2023.112389

He bubbles are characteristic microstructures under fusion reactor conditions. They approach and coalesce through their own migration, which significantly impacts the microstructure and material properties. However, these processes, which involve multiple migrations of metal atoms, cannot be treated by molecular dynamics (MD) due to its timescale limitation. In this study, self-evolving atomistic kinetic Monte Carlo (SEAKMC) was used to expand the timescale and reproduce bubble coalescences in Fe. To enhance selections of events that led to the process by avoiding trivial events with an extremely low activation energy such as tiny vibrations of a He atom or short-range displacements of the Fe atom, we introduced two algorithms into SEAKMC, a two-step saddle point search for the former measure and setting a threshold for a displacement distance of the Fe atom for the latter. Furthermore, by adding another algorithm to set an upper bound for the activation energy to prevent selections of events with an impractically high activation energy, we succeeded to reproduce the change in the configuration from dumbbell to elliptical up to a simulated time of 10-1 s, 8 orders longer than MD timescales. The developed method is effective for analyzing microstructures of metallic materials containing light elements and is the only method that can reach timescales comparable to those of experiments.

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