Details
| Original language | English |
|---|---|
| Article number | 055707 |
| Journal | NANOTECHNOLOGY |
| Volume | 28 |
| Issue number | 5 |
| Early online date | 28 Dec 2016 |
| Publication status | Published - 3 Feb 2017 |
| Externally published | Yes |
Abstract
Graphene, one of the strongest materials ever discovered, triggered the exploration of many 2D materials in the last decade. However, the successful synthesis of a stable nanomaterial requires a rudimentary understanding of the relationship between its structure and strength. In the present study, we investigate the mechanical properties of eight different carbon-based 2D nanomaterials by performing extensive density functional theory calculations. The considered structures were just recently either experimentally synthesized or theoretically predicted. The corresponding stress-strain curves and elastic moduli are reported. They can be useful in training force field parameters for large scale simulations. A comparative analysis of these results revealed a direct relationship between atomic density per area and elastic modulus. Furthermore, for the networks that have an armchair and a zigzag orientation, we observed that they were more stretchable in the zigzag direction than the armchair direction. A critical analysis of the angular distributions and radial distribution functions suggested that it could be due to the higher ability of the networks to suppress the elongations of the bonds in the zigzag direction by deforming the bond angles. The structural interpretations provided in this work not only improve the general understanding of a 2D material's strength but also enables us to rationally design them for higher qualities.
Keywords
- 2D materials, grapheme, mechanical property, uniaxial tension
ASJC Scopus subject areas
- Chemical Engineering(all)
- Bioengineering
- Chemistry(all)
- General Chemistry
- Materials Science(all)
- General Materials Science
- Engineering(all)
- Mechanics of Materials
- Engineering(all)
- Mechanical Engineering
- Engineering(all)
- Electrical and Electronic Engineering
Cite this
- Standard
- Harvard
- Apa
- Vancouver
- BibTeX
- RIS
In: NANOTECHNOLOGY, Vol. 28, No. 5, 055707, 03.02.2017.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - A structural insight into mechanical strength of graphene-like carbon and carbon nitride networks
AU - Rahaman, Obaidur
AU - Mortazavi, Bohayra
AU - Dianat, Arezoo
AU - Cuniberti, Gianaurelio
AU - Rabczuk, Timon
N1 - Funding information: The authors OR, BM and TR gratefully acknowledge the financial support of the European Research Council (Grant number 615132).
PY - 2017/2/3
Y1 - 2017/2/3
N2 - Graphene, one of the strongest materials ever discovered, triggered the exploration of many 2D materials in the last decade. However, the successful synthesis of a stable nanomaterial requires a rudimentary understanding of the relationship between its structure and strength. In the present study, we investigate the mechanical properties of eight different carbon-based 2D nanomaterials by performing extensive density functional theory calculations. The considered structures were just recently either experimentally synthesized or theoretically predicted. The corresponding stress-strain curves and elastic moduli are reported. They can be useful in training force field parameters for large scale simulations. A comparative analysis of these results revealed a direct relationship between atomic density per area and elastic modulus. Furthermore, for the networks that have an armchair and a zigzag orientation, we observed that they were more stretchable in the zigzag direction than the armchair direction. A critical analysis of the angular distributions and radial distribution functions suggested that it could be due to the higher ability of the networks to suppress the elongations of the bonds in the zigzag direction by deforming the bond angles. The structural interpretations provided in this work not only improve the general understanding of a 2D material's strength but also enables us to rationally design them for higher qualities.
AB - Graphene, one of the strongest materials ever discovered, triggered the exploration of many 2D materials in the last decade. However, the successful synthesis of a stable nanomaterial requires a rudimentary understanding of the relationship between its structure and strength. In the present study, we investigate the mechanical properties of eight different carbon-based 2D nanomaterials by performing extensive density functional theory calculations. The considered structures were just recently either experimentally synthesized or theoretically predicted. The corresponding stress-strain curves and elastic moduli are reported. They can be useful in training force field parameters for large scale simulations. A comparative analysis of these results revealed a direct relationship between atomic density per area and elastic modulus. Furthermore, for the networks that have an armchair and a zigzag orientation, we observed that they were more stretchable in the zigzag direction than the armchair direction. A critical analysis of the angular distributions and radial distribution functions suggested that it could be due to the higher ability of the networks to suppress the elongations of the bonds in the zigzag direction by deforming the bond angles. The structural interpretations provided in this work not only improve the general understanding of a 2D material's strength but also enables us to rationally design them for higher qualities.
KW - 2D materials
KW - grapheme
KW - mechanical property
KW - uniaxial tension
UR - http://www.scopus.com/inward/record.url?scp=85009083499&partnerID=8YFLogxK
U2 - 10.1088/1361-6528/28/5/055707
DO - 10.1088/1361-6528/28/5/055707
M3 - Article
C2 - 28029113
AN - SCOPUS:85009083499
VL - 28
JO - NANOTECHNOLOGY
JF - NANOTECHNOLOGY
SN - 0957-4484
IS - 5
M1 - 055707
ER -