Abstract
Both the formation and diffusion activation energies of single vacancy migrating intra-layer and inter-layer near the Fe [001] Σ=5 (310) and (210) symmetric tilt grain boundaries have been calculated by using the MAEAM and a MD method. From energy minimization, the vacancy concentration in the second layer is higher than the one in the other layers for both (310) and (210) STGBs. By the diffusion activation energies of the vacancies migrating intra-layer and inter-layer, the vacancies located from the first to the eighth layers of (310) STGB as well as the ones located from the first to the tenth layers of (210) STGB are favorably migrated to the second layer. Thus there is a vacancy aggregation tendency to the second layer near the grain boundary. For the vacancy migrating intra-layer and inter-layer, the influences of the grain boundary are respectively as far as to the fifth and eighth layers for (310) STGB as well as to the sixth and tenth layers for (210) STGB.
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