Bending behavior of diamane and twisted bilayer graphene: Insights from four-point bending deformation.

• Four-point bending method is applied to reproduce the pure bending behavior of diamane. • Tension-induced bending failure is observed when the carbon layer number increases. • Bending limit is slightly larger than the ultimate tensile strain. • Twisted bilayer graphene with interlayer-bonding experiences structural failures under pure bending. The intriguing physical properties of two-dimensional (2D) nanomaterials make them promising building blocks for flexible electronics. Using a four-point bending approach, this work establishes a comprehensive understanding of the bending behavior of diamane – a 2D diamond nanostructure, from elastic deformation to structural failure through atomistic simulations. The four-point bending method accurately reproduces the pure bending of the sample, and the obtained force-displacement curve fit well with the classical Euler beam theory. Structural failure is observed from diamane under bending when its thickness or the number of layers increases. Atomic insights reveal that the crack initiates from the tension side of the sample, resulting in a tension-induced bending failure. Specifically, the bending limit is found to be slightly larger than the fracture strain under tensile deformation. Additionally, the bending behaviour of the diamane analogous – twisted bilayer graphene with interlayer-bonding (TBGIB), has been investigated. Different from diamane, TBGIB bends elastically at the initial stage and then experiences structural failures with increasing bending strain. Higher interlayer bonding density is observed to result in a higher bending stiffness. Meanwhile, significant interlayer shear strain is detected during bending, which leads to interlayer bond breakage, rippling, and buckling of the graphene layer. This work provides a full description of the pure bending behavior of diamane and its analogous structure, which could be beneficial for their applications in flexible electronics. Tension-induced failure of three- or four-layer diamane nanoribbon is revealed by four-point bending simulation. [Display omitted] [ABSTRACT FROM AUTHOR]