Effects of area, aspect ratio and orientation of rectangular nanohole on the tensile strength of defective graphene – a molecular dynamics study
| Autor: | Wanjun Yan, Tinghong Gao, Xiao-Tian Guo, Xinmao Qin |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Materials science
Graphene General Chemical Engineering Drop (liquid) Intermolecular force Fracture mechanics 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Aspect ratio (image) 0104 chemical sciences law.invention Molecular dynamics Zigzag law Ultimate tensile strength Composite material 0210 nano-technology |
| Zdroj: | RSC Advances. 8:17034-17043 |
| ISSN: | 2046-2069 |
| DOI: | 10.1039/c8ra02415d |
| Popis: | Molecular dynamics simulations with adaptive intermolecular reactive empirical bond order (AIREBO) potential are performed to investigate the effects of rectangular nanoholes with different areas, aspect ratios (length/width ratios) and orientations on the tensile strength of defective graphene. The simulations reveal that variation of area, aspect ratio and orientation of rectangular nanohole can significantly affect the tensile strength of defective graphene. For example, defective graphene with a larger area of rectangular nanohole shows a bigger drop in tensile strength. It was found that the tensile strength of both armchair and zigzag edged graphene monotonically decreases with area increases in rectangular nanohole. Changes in aspect ratio and orientation of rectangular nanohole, however, can either decrease or increase the tensile strength of defective graphene, dependent on the tensile direction. This study also presents information that the tensile strength of defective graphene with large area of nanohole is more sensitive to changes in aspect ratio and orientation than is defective graphene with small area of nanohole. Interestingly, variation of tensile strength of defective graphene from MD simulations is in good agreement with predictions from energy-based quantized fracture mechanics (QFM). The present results suggest that the effect of nanoholes on the tensile strength of graphene provides essential information for predictive optimization of mechanical properties and controllable structural modification of graphene through defect engineering. |
| Databáze: | OpenAIRE |
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