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Mechanically ductile 3D sp–sp2 microporous carbon

Liu, Lingyu ; Hu, Meng ; Pan, Yilong ; Xiong, Mei ; Liu, Chao ; Zhang, Yang ; Luo, Kun ; Zhao, Zhisheng ; Gao, Guoying ; Yu, Dongli ; He, Julong (2018):
Mechanically ductile 3D sp–sp2 microporous carbon.
In: Journal of Materials Science, 53 (6), pp. 4316-4322. Springer, ISSN 0022-2461,
DOI: 10.1007/s10853-017-1854-3,
[Article]

Abstract

A new sp–sp 2-hybridized tetragonal carbon allotrope, namely Tetra-carbon, is predicted through the evolutionary particle swarm structural search. Tetra-carbon has a 3D framework composed of sp 2 carbon helixes connected by linear sp carbon chains, similar to the interconnected network of propadienyl groups, which forms the well-proportioned microporous structure. Tetra-carbon is thermodynamically more stable than known graphdiyne and carbyne carbon and also shows mechanical and dynamic stabilities at ambient pressure. Tetra-carbon is a semiconductor with an indirect band gap of 3.27 eV and has anisotropic tensile strengths with an unexpected large tensile strain of 0.64 along the [001] direction. Base on the analysis of Poisson’s ratios as well as the tensile strains, it is significantly revealed that Tetra-carbon is a mechanically ductile microporous carbon allotrope in contrast with the known brittle carbons such as diamond, potentially applied in the fields where the ductile metals are available.

Item Type: Article
Erschienen: 2018
Creators: Liu, Lingyu ; Hu, Meng ; Pan, Yilong ; Xiong, Mei ; Liu, Chao ; Zhang, Yang ; Luo, Kun ; Zhao, Zhisheng ; Gao, Guoying ; Yu, Dongli ; He, Julong
Title: Mechanically ductile 3D sp–sp2 microporous carbon
Language: English
Abstract:

A new sp–sp 2-hybridized tetragonal carbon allotrope, namely Tetra-carbon, is predicted through the evolutionary particle swarm structural search. Tetra-carbon has a 3D framework composed of sp 2 carbon helixes connected by linear sp carbon chains, similar to the interconnected network of propadienyl groups, which forms the well-proportioned microporous structure. Tetra-carbon is thermodynamically more stable than known graphdiyne and carbyne carbon and also shows mechanical and dynamic stabilities at ambient pressure. Tetra-carbon is a semiconductor with an indirect band gap of 3.27 eV and has anisotropic tensile strengths with an unexpected large tensile strain of 0.64 along the [001] direction. Base on the analysis of Poisson’s ratios as well as the tensile strains, it is significantly revealed that Tetra-carbon is a mechanically ductile microporous carbon allotrope in contrast with the known brittle carbons such as diamond, potentially applied in the fields where the ductile metals are available.

Journal or Publication Title: Journal of Materials Science
Journal volume: 53
Number: 6
Publisher: Springer
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Dispersive Solids
Date Deposited: 15 Jan 2018 10:05
DOI: 10.1007/s10853-017-1854-3
Official URL: https://doi.org/10.1007/s10853-017-1854-3
Funders: This work was supported by National Natural Science Foundation of China (NSFC) (51421091, 51472213, 51332005, 51525205, and 51672238).
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