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A molecular dynamics investigation on mechanical properties of hydrogenated graphynes
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10.1063/1.4818623
/content/aip/journal/jap/114/7/10.1063/1.4818623
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/7/10.1063/1.4818623

Figures

Image of FIG. 1.
FIG. 1.

Atomistic models of graphene and four different types of graphyne. (a) Graphene. (b) α-graphyne. (c) β-graphyne. (d) γ-graphyne. (e) 6,6,12-graphyne.

Image of FIG. 2.
FIG. 2.

Stress-strain curves of γ-graphyne and graphene with and without hydrogenation.

Image of FIG. 3.
FIG. 3.

(a) Stress distribution in pure γ-graphyne under tension; atoms 1, 2, 3, and 4 are typical sites for hydrogenation. (b) Stress-strain curves of γ-graphyne with one H atom functionalized on the carbon atom 1, 2, 3, and 4, respectively.

Image of FIG. 4.
FIG. 4.

Hydrogenation on site 1 of γ-graphyne. (a) Side view and (b) top view of the relaxed structure. (c) Stress distribution before bond breaking. (d) Bond breaking at hydrogenation location.

Image of FIG. 5.
FIG. 5.

Hydrogenation on site 2 of γ-graphyne. (a) Side view and (b) top view of the relaxed structure. (c) Stress distribution before bond breaking. (d) Bond breaking at hydrogenation location.

Image of FIG. 6.
FIG. 6.

Variations of fracture stress and Young's modulus of γ-graphyne with respect to different hydrogen coverages.

Image of FIG. 7.
FIG. 7.

Stress-strain curves of hydrogenated γ-graphyne with H atoms in a line perpendicular and parallel to tensile direction.

Image of FIG. 8.
FIG. 8.

Stress distributions and fracture behavior of hydrogenated γ-graphyne with H atoms arranged in a line parallel to the tensile direction. (a) Initial structure. (b) Stress distribution before bond breaking. (c) Bond breaking at a hydrogenated location. (d) Bond breaking at non-hydrogenated region. (e) Crack evolution. (f) Rupture of structure.

Image of FIG. 9.
FIG. 9.

Stress distributions and fracture behavior of hydrogenated γ-graphyne with H atoms arranged in a line perpendicular to the tensile direction. (a) Initial structure. (b) Stress distribution before bond breaking. (c) Bond breaking at a hydrogenated location. (d) Bond breaking at more hydrogenated locations and crack nucleation. (e) Crack evolution. (f) Rupture of structure.

Tables

Generic image for table
Table I.

Fracture stresses and strains of graphynes and graphene with and without hydrogenation.

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/content/aip/journal/jap/114/7/10.1063/1.4818623
2013-08-16
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A molecular dynamics investigation on mechanical properties of hydrogenated graphynes
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/7/10.1063/1.4818623
10.1063/1.4818623
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