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Mechanically ductile 3D sp–sp2 microporous carbon

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