title: 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.
authors.affiliation: Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031, PR China.
authors.forename: Xiangyan
authors.initials: X
authors.lastname: Li
authors.affiliation: Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031, PR China.
authors.forename: Wei
authors.initials: W
authors.lastname: Liu
authors.affiliation: Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031, PR China.
authors.forename: Yichun
authors.initials: Y
authors.lastname: Xu
authors.affiliation: Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031, PR China.
authors.forename: C S
authors.initials: CS
authors.lastname: Liu
authors.affiliation: Hefei National Laboratory for Physical Sciences at Microscale and Department of Physics, University of Science and Technology of China, Hefei 230026, PR China.
authors.forename: B C
authors.initials: BC
authors.lastname: Pan
authors.affiliation: Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031, PR China; Environment and Resource System Engineering, Kyoto University, Kyoto 615-8540, Japan.
authors.forename: Yunfeng
authors.initials: Y
authors.lastname: Liang
authors.affiliation: Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031, PR China.
authors.forename: Q F
authors.initials: QF
authors.lastname: Fang
authors.affiliation: Institute of Plasma Physics, Chinese Academy of Sciences, Hefei 230031, PR China.
authors.forename: Jun-Ling
authors.initials: JL
authors.lastname: Chen
authors.affiliation: Institute of Plasma Physics, Chinese Academy of Sciences, Hefei 230031, PR China.
authors.forename: G-N
authors.initials: GN
authors.lastname: Luo
authors.affiliation: Department of Physics, Beihang University, Beijing 100191, PR China.
authors.forename: Guang-Hong
authors.initials: GH
authors.lastname: Lu
authors.affiliation: Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000, PR China.
authors.forename: Zhiguang
authors.initials: Z
authors.lastname: Wang