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 -