Energetic and kinetic dataset on interaction of the vacancy and self-interstitial atom with the grain boundary in α-iron.

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.

SUBMITTER: Li X 

PROVIDER: S-EPMC4816880 | biostudies-literature | 2016 Jun

REPOSITORIES: biostudies-literature