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

Xiangyan Li; Wei Liu; Yichun Xu; C S Liu; B C Pan; Yunfeng Liang; Q F Fang; Jun-Ling Chen; G-N Luo; Guang-Hong Lu; Zhiguang Wang

doi:10.1016/j.dib.2016.03.052

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

Data Brief. 2016 Mar 19:7:798-813. doi: 10.1016/j.dib.2016.03.052. eCollection 2016 Jun.

Authors

Xiangyan Li¹, Wei Liu¹, Yichun Xu¹, C S Liu¹, B C Pan², Yunfeng Liang³, Q F Fang¹, Jun-Ling Chen⁴, G-N Luo⁴, Guang-Hong Lu⁵, Zhiguang Wang⁶

Affiliations

¹ Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031, PR China.
² Hefei National Laboratory for Physical Sciences at Microscale and Department of Physics, University of Science and Technology of China, Hefei 230026, PR China.
³ 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.
⁴ Institute of Plasma Physics, Chinese Academy of Sciences, Hefei 230031, PR China.
⁵ Department of Physics, Beihang University, Beijing 100191, PR China.
⁶ Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000, PR China.

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.