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

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,...

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Autores principales: Li, Xiangyan, Liu, Wei, Xu, Yichun, Liu, C.S., Pan, B.C., Liang, Yunfeng, Fang, Q.F., Chen, Jun-Ling, Luo, G.-N., Lu, Guang-Hong, Wang, Zhiguang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2016
Materias:
Data Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4816880/
https://www.ncbi.nlm.nih.gov/pubmed/27077081
http://dx.doi.org/10.1016/j.dib.2016.03.052
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author Li, Xiangyan
Liu, Wei
Xu, Yichun
Liu, C.S.
Pan, B.C.
Liang, Yunfeng
Fang, Q.F.
Chen, Jun-Ling
Luo, G.-N.
Lu, Guang-Hong
Wang, Zhiguang
author_facet Li, Xiangyan
Liu, Wei
Xu, Yichun
Liu, C.S.
Pan, B.C.
Liang, Yunfeng
Fang, Q.F.
Chen, Jun-Ling
Luo, G.-N.
Lu, Guang-Hong
Wang, Zhiguang
author_sort Li, Xiangyan
collection PubMed
description 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.
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spelling pubmed-48168802016-04-13 Energetic and kinetic dataset on interaction of the vacancy and self-interstitial atom with the grain boundary in α-iron Li, Xiangyan Liu, Wei Xu, Yichun Liu, C.S. Pan, B.C. Liang, Yunfeng Fang, Q.F. Chen, Jun-Ling Luo, G.-N. Lu, Guang-Hong Wang, Zhiguang Data Brief Data Article 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. Elsevier 2016-03-19 /pmc/articles/PMC4816880/ /pubmed/27077081 http://dx.doi.org/10.1016/j.dib.2016.03.052 Text en © 2016 The Authors http://creativecommons.org/licenses/by/4.0/ This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Data Article
Li, Xiangyan
Liu, Wei
Xu, Yichun
Liu, C.S.
Pan, B.C.
Liang, Yunfeng
Fang, Q.F.
Chen, Jun-Ling
Luo, G.-N.
Lu, Guang-Hong
Wang, Zhiguang
Energetic and kinetic dataset on interaction of the vacancy and self-interstitial atom with the grain boundary in α-iron
title Energetic and kinetic dataset on interaction of the vacancy and self-interstitial atom with the grain boundary in α-iron
title_full Energetic and kinetic dataset on interaction of the vacancy and self-interstitial atom with the grain boundary in α-iron
title_fullStr Energetic and kinetic dataset on interaction of the vacancy and self-interstitial atom with the grain boundary in α-iron
title_full_unstemmed Energetic and kinetic dataset on interaction of the vacancy and self-interstitial atom with the grain boundary in α-iron
title_short Energetic and kinetic dataset on interaction of the vacancy and self-interstitial atom with the grain boundary in α-iron
title_sort energetic and kinetic dataset on interaction of the vacancy and self-interstitial atom with the grain boundary in α-iron
topic Data Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4816880/
https://www.ncbi.nlm.nih.gov/pubmed/27077081
http://dx.doi.org/10.1016/j.dib.2016.03.052
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