Mechanical properties of defective hybrid graphene-boron nitride nanosheets: A molecular dynamics study

Effective Mechanical Properties and Thickness Determination of Boron Nitride Nanosheets Using Molecular Dynamics Simulation

“…Computational modelling has emerged as an effective means of studying the influence of various parameters, such as defects, geometry, and lattice orientation on the strength data of BNNS. Molecular dynamics (MD) studies [ 16 , 17 , 18 ] showed that the Young’s modulus of BNNS is highly sensitive to defects in BNNS lattice. Similar conclusions were also obtained from density functional theory (DFT) analysis by Wang et al [ 19 ].…”

Aluminum nanocomposites reinforced with monolayer polyaniline (C3N): assessing the mechanical and ballistic properties

“…Therefore, it is important to investigate the effect of these defects on the properties of nanomaterials. 44,45 It should be noted that while the presence of defects in nanomaterials seems to be harmful if these defects are controlled in the structure, they may give rise to new properties such as the creation of a bandgap, which sometimes changes the system from insulator to metal. 46 In this work, three types of defects including vacancy, crack, and void defects were investigated.…”

Nanomechanical behavior and interfacial deformation beyond the elastic limit in 2D metal–organic framework nanosheets

“…For example, novel devices constructed from 2-D nanosheets show good tunability and efficacy in capacitance, 5,6 energy conversion, 7 electrocatalysis, 8 luminescence, 9 and gas separation. 10 While there are predictions of certain mechanical properties of 2-D structures at the nanoscale using theoretical techniques such as density functional theory 11,12 and molecular dynamics, [13][14][15][16] hitherto, to the best of our knowledge there is not yet any rigorous experimental study for quantifying the nanoscale mechanical behavior and interfacial effects of nanoporous MOF nanosheets (with atomic-sized pores) in the elastic-plastic regime. Lack of systematically characterized experimental data of mechanical properties is one of the limiting factors that hinders condent evaluation of the practicability of 2-D MOF nanosheets.…”