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

Data in Brief (Jun 2016)

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

Affiliations

Xiangyan Li: Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031, PR China
Wei Liu: Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031, PR China
Yichun Xu: Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031, PR China; Corresponding authors.
C.S. Liu: Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031, PR China; Corresponding authors.
B.C. Pan: Hefei National Laboratory for Physical Sciences at Microscale and Department of Physics, University of Science and Technology of China, Hefei 230026, PR China
Yunfeng Liang: 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
Q.F. Fang: Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031, PR China
Jun-Ling Chen: Institute of Plasma Physics, Chinese Academy of Sciences, Hefei 230031, PR China
G.-N. Luo: Institute of Plasma Physics, Chinese Academy of Sciences, Hefei 230031, PR China
Guang-Hong Lu: Department of Physics, Beihang University, Beijing 100191, PR China
Zhiguang Wang: Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000, PR China

Journal volume & issue: Vol. 7
pp. 798 – 813

Abstract

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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.

Published in Data in Brief

ISSN: 2352-3409 (Online)
Publisher: Elsevier
Country of publisher: United States
LCC subjects: Medicine: Medicine (General): Computer applications to medicine. Medical informatics; Science: Science (General)
Website: http://www.journals.elsevier.com/data-in-brief/

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