Effect of dimension on mechanical and interface properties of carbon-based nanomaterials on Cu (111) surface

Multidimensional carbon-based nanomaterials have been shown to strengthen metal-based nanocomposites, but the nanomaterial dimension (1D, 2D, 3D, or hybridized) and carbon-metal interface are critical for achieving the desired strength. Insight into these factors can guide development of strong and lightweight metal nanocomposites with carbon nanomaterials such as 1D carbyne, which has a high elastic modulus ideal for strengthening the nanocomposite. We predict the mechanical and interface properties of carbyne, in addition to multidimensional carbon-based nanomaterials including a novel 1D-2D C18-carbyne hybrid and 1D-3D encapsulated carbyne, on Cu ( 111 ) surface. The mechanical and interface properties are investigated during bending to determine how carbon nanomaterials can be best utilized to strengthen Cu nanocomposites subjected to bending strain. Using ab initio method, we model cumulenic carbyne under bending strain and find evidence of covalent bonding at the Cu-C interface with carbyne and C18-carbyne. Using molecular dynamics (MD) we perform three-point bending studies to predict the bending stiffness and interface properties of multidimensional carbon nanomaterials on Cu substrate. We determine that the 1D-3D encapsulated carbyne has the highest bending stiffness compared to other nanomaterials and dimensions studied here. The 1D-3D nanomaterial combines the strength of 1D carbyne with a 3D carbon nanotube that can preserve carbyne bonding structure, withstand high displacement, and distribute stress at the Cu interface more effectively than a 1D or 1D-2D nanomaterial during bending.