Wrinkling deformation and thermal conductivity of one graphane sheet under shear

Abstract

Molecular dynamics simulations were performed to investigate the wrinkling deformation of one single-layer graphane (GA) sheet under shear, and the shear deformation was compared with that of the macromembrane under shear. Furthermore, the thermal conductivity of the wrinkled GA sheet at 300 K was calculated. Moreover, the differences of anti-shear capability and thermal conductance between the GA and another corresponding graphene sheet are discussed. The results show that the solutions of the macromembrane are applicable to predict the wrinkling deformation of the GA sheet under shear and that both the GA and the graphene sheet under shear have comparable anti-buckling capability, whereas the GA sheet has much lower post-buckling load-carrying capacity. By increasing the shear strain, the thermal conductivity of both the GA and the graphene sheets decreases, and under the same shear strain the graphene sheet has higher thermal conductivity than the GA sheet.

Shear buckling of rippled graphene by molecular dynamics simulation

“…The boundary conditions of the graphene sheets are assumed to be simply supported or clamped. A graphene sheet is subjected to uniformly distributed in-plane shear forces along its four edges instead of shear strains being applied on the right and/or left edges, as previously reported in [28][29][30]. The thermal environmental conditions are assumed to be at T = 300, 500, 700 and 900 K, unless otherwise stated.…”

“…This graphene system is allowed for relaxation for 2000 time steps with each time step is set to be 1 fs and the environmental temperature of the system is maintained at the given temperature through the Nose-Hoover thermostat. Unlike in previous works where strains were imposed to simulate the shear buckling problems [28][29][30], we impose shear forces to the edge atoms. As shown in Fig.…”

“…They found that the wrinkle wavelength of graphene is decreased with increase in shear strain, and the amplitude of the wrinkles is initially increased and then becomes stable. Shen [29] studied the buckling of graphene subjected to in-plane shear strains by using molecular mechanics simulations, and found that graphene under shear strain has comparable anti-buckling capability, but it has much lower postbuckling strength. Fang et al [30] studied the buckling of graphene with a hole subjected to in-plane shear displacements at different temperatures by using molecular dynamic simulations.…”

“…They observed that a sudden drop of shear stress occurs due to wrinkling and the shear stress is increased with increase in temperature. In the above studies [28][29][30], the boundary conditions are assumed to be CFCF, i.e., two opposite edges are fixed (C) while the other two sides are free (F). On the other hand, Sarrami-Foroushani and Azhari [31] presented the buckling coefficients and vibration frequencies of single-layered graphene sheets subjected to in-plane compressive or shear loading by using the finite strip method based on the nonlocal thin plate model.…”