Abstract
We provide the dataset of the vacancy (interstitial) formation energy, segregation energy, diffusion barrier, vacancy-interstitial annihilation barrier near the grain boundary (GB) in bcc-iron and also the corresponding interactive range. The vacancy-interstitial annihilation mechanisms in the bulk, near the GB and at the GB at across scales were given.
Highlights
We provide the dataset of the vacancy formation energy, segregation energy, diffusion barrier, vacancy-interstitial annihilation barrier near the grain boundary (GB) in bcc-iron and the corresponding interactive range
We have first checked whether the model size was large enough for calculating the energetic and kinetic properties of SIAs and Vs and for calculating the energy landscapes of the SIA-V pair near the GB
The depth of the well is the energy reduction as the defect segregates into the GB from the bulk. This approximation was believed to have little effect on the evolution of the defect, since the interactive range of the defect with the GB was calculated to be small than 1.0 nm [30] and the events near the GB was estimated to be very fast due to GB-enhanced diffusion or annihilation of the defect compared with other events in the bulk or at the GB
Summary
We provide the dataset of the vacancy (interstitial) formation energy, segregation energy, diffusion barrier, vacancy-interstitial annihilation barrier near the grain boundary (GB) in bcc-iron and the corresponding interactive range. We have first checked whether the model size was large enough for calculating the energetic and kinetic properties of SIAs and Vs and for calculating the energy landscapes of the SIA-V pair near the GB. The real energy landscape for the V and SIA near the GB was approximated by an squared potential well (Fig. 1(e) in Ref.
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