Temperature-dependent mechanical properties and the microscopic deformation mechanism of bilayer 3-graphdiyne under tension

3-graphdiyne ( 3-GDY) is a new two-dimensional carbon allotrope that has received increasing attention in scientific and engineering fields. The mechanical properties of 3-GDY should be thoroughly understood for realizing their practical applications. Although 3-GDY is synthesized and employed mainly in their bilayer or multilayer forms, previous theoretical studies mainly focused on the single-layer form. To evaluate the characteristics of the multilayer form, the mechanical properties of the bilayer 3-GDY ( 3-BGDY) were tested under uniaxial tension using the molecular dynamics simulations. The stress-strain relation of 3-BGDY is highly temperature-dependent and exhibits a brittle-to-ductile transition with increasing temperature. When the temperature is below the critical brittle-to-ductile transition temperature, 3-BGDY cracks in a brittle manner and the fracture strain decreases with increasing temperature. Otherwise, it exhibits ductile characteristics and the fracture strain increases with temperature. Such a temperature-dependent brittle-to-ductile transition is attributed to the interlayer cooperative deformation mechanism, in which the co-rearrangement of neighboring layers is dominated by thermal vibrations of carbon atoms in diacetylenic chains. Furthermore, the brittle-to-ductile transition behavior of 3-BGDY is independent of loading direction and loading rate. The ultimate stress and Young's modulus decrease at higher temperatures. These results are beneficial for the design of advanced 3-GDY-based devices.