Buckling of graphene under compressive strain: DFT calculations and second generation REBO potential

• Published in: Extreme Mechanics Letters 2022-10, Vol.56, p.101845, Article 101845
• Main Authors: Chil, C., Durinck, J., Coupeau, C.
• Format: Article
• Language: English
• Subjects: Buckling; Density functional theory; Engineering Sciences; Graphene; Molecular statics
• ISSN: 2352-4316; 2352-4316
• DOI: 10.1016/j.eml.2022.101845

Mechanical properties of coatings can be determined from the characterization of the buckling structures morphologies. Extending this scientific strategy to 2D materials has been proposed by defining an effective thickness that only depends on the elastic coefficients. In this context, the buckling of graphene under compressive strain is studied by first-principles calculations and molecular statics simulations. No effect of the graphene orientation (armchair or zigzag) with respect to the straight-sided buckle is evidenced on the morphology of buckles. The results confirm also that the effective thickness stays constant whatever the size of the buckles, even at the nanometer scale. [Display omitted] •Buckling of graphene has been investigated using DFT calculations and MS simulations.•A constant value for the effective thickness of graphene has been determined whatever the size of the buckle.•No orientation (armchair/zigzag) effect of graphene on buckling.