A molecular dynamics investigation on mechanical properties of hydrogenated graphynes

Zhang, Ying-Yan, Pei, Qing-Xiang, Wang, Chien-Ming, Cheng, Yuan and Zhang, Yong-Wei (2013) A molecular dynamics investigation on mechanical properties of hydrogenated graphynes. Journal of Applied Physics, 114 7: . doi:10.1063/1.4818623

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Author Zhang, Ying-Yan
Pei, Qing-Xiang
Wang, Chien-Ming
Cheng, Yuan
Zhang, Yong-Wei
Title A molecular dynamics investigation on mechanical properties of hydrogenated graphynes
Journal name Journal of Applied Physics   Check publisher's open access policy
ISSN 0021-8979
1089-7550
Publication date 2013-08-21
Year available 2013
Sub-type Article (original research)
DOI 10.1063/1.4818623
Open Access Status File (Publisher version)
Volume 114
Issue 7
Total pages 7
Place of publication Melville, United States
Publisher A I P Publishing LLC
Formatted abstract
Graphyne, a new type of carbon allotropes, has attracted considerable attention in recent years. Using molecular dynamics simulations, we investigate the mechanical properties of four different graphynes (α-, β-, γ-, and 6,6,12-graphynes) functionalized with hydrogen. The simulations results show that hydrogenation can greatly deteriorate the mechanical properties of the graphynes. For the different graphynes with 100% H-coverage, the reduction in fracture stress depends on the percentage of acetylenic linkages in the graphyne structures: The more the acetylenic linkages, the larger the reduction. For the same graphyne, the reduction in fracture stress depends on the hydrogenation location, distribution, and coverage. Hydrogenation on the acetylenic linkages causes a larger reduction in fracture stress than that on the hexagonal rings. A line hydrogenation perpendicular to the tensile direction leads to a larger reduction in fracture stress than that when the line hydrogenation is parallel to the tensile direction. For random hydrogenation, the fracture stress and Young's modulus decrease rapidly at low H-coverage (<10%), and then level off with increasing coverage. The reduction in the mechanical properties due to hydrogenation is found to be related to the formation of weakened out-of-plane C-C bonds, which leads to earlier breaking of those bonds and subsequent fracture of the graphynes. The present study not only offers an in-depth understanding in the mechanical properties of hydrogenated graphynes and their fracture mechanisms but it also presents an important database for the design and practical applications of hydrogenated graphynes.
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Non-UQ

Document type: Journal Article
Sub-type: Article (original research)
Collection: School of Civil Engineering Publications
 
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