Molecular dynamics simulations of the mechanical properties of two new types of graphyne nanotubes: α-graphyne and α2-graphyne nanotubes

Temperature-dependent brittle-ductile transition of α-graphyne nanotubes under uniaxial tension

“…Inspired by the discovery of CNTs, graphyne nanotubes (GNTs) first predicted by Coluci et al [20] in 2003, have also been successfully synthesized by Li et al [21] in 2011. GNTs, for example, α-, β-, γ-GNTs, etc, can be regarded as seamless cylindrical graphyne sheets [5,22], which inherit diverse geometrical structures and corresponding properties of GYs [22][23][24][25][26][27][28][29][30][31][32][33][34][35].…”

Mechanical and thermal properties of graphyne-coated carbon nanotubes: a molecular dynamics simulation on one-dimensional all-carbon van der Waals heterostructures

“…7, both the length and diameter have trivial effects on the Young's modulus, tensile strength and fracture strain of CNT@GNT, in spite of small variations observed in these mechanical parameters of CNT@GNT with different lengths and diameters. Actually, in previous MD studies on GNTs and multi-walled CNTs, 27,51 the geometric size is similarly found to have a trivial effect on their mechanical properties.…”

“…The mechanical and thermal properties of GNTs are similarly different from those of their CNT counterparts due to the existence of C–C triple bonds in GNTs. Specifically, the thermal conductivity 23,24 and Young's modulus 25–27 of GNTs are found to be lower than those of CNTs with the same diameter and length. Nevertheless, the light weight, high available surface area and excellent chemical stability of GNTs make them attractive in the application of hydrogen storage 28,29 and catalyst support.…”

Nonlinear Finite Element Analysis of γ-Graphyne Structures under Shearing

“…On another front, molecular dynamics (MD) simulations have evolved into a strong technique that can be applied efficiently to recognise macromolecular structure-to-function relationships. MD has been also utilised [ 20 , 21 , 22 , 23 , 24 , 25 , 26 , 27 , 28 ] for the investigation of the mechanical response of various graphyne structures. It is worth noting that even though there are several first-principles and MD computations concerning two-dimensional graphynes, only some reports are associated with SM-based approaches for graphynes [ 29 , 30 , 31 , 32 , 33 , 34 , 35 , 36 ].…”