Molecular Dynamics Study on the Effect of Temperature on the Tensile Properties of Single‐Walled Carbon Nanotubes with a Ni‐Coating

Abstract

The effect of temperature on the tensile behavior of the armchair (6, 6) single-walled carbon nanotubes with a Ni-coating (SWCNT-Ni) was investigated using molecular dynamics (MD) methods. The mechanical properties of SWCNT-Ni and SWCNT were calculated and analyzed at different temperatures in the range from 220 K to 1200 K. From the MD results, temperature was determined to be the crucial factor affecting the mechanical properties of SWCNT-Ni and SWCNT. After coating nickel atoms onto the surface of a SWCNT, the Young’s modulus, tensile strength, and tensile failure strain of SWCNT were greatly reduced with temperature rising, indicating that the nickel atoms on the surface of SWCNT degrade its mechanical properties. However, at high temperature, the Young’s modulus of both the SWCNT and the SWCNT-Ni exhibited significantly greater temperature sensitivity than at low temperatures, as the mechanical properties of SWCNT-Ni were primarily dominated by temperature and C-Ni interactions. During these stretching processes at different temperatures, the nickel atoms on the surface of SWCNT-Ni could obtain the amount of energy sufficient to break the C-C bonds as the temperature increases.

Molecular dynamics simulation of nickel‐coated graphene bending

“…In our study graphene is represented by square 4 × 4 nm 2 C 678 carbon cluster, and 304 nickel atoms are placed above the centres of hexagons on the same side of the carbon monolayer. Such position of nickel atoms was used earlier in [12][13][14] to simulate the nickel-coated carbon nanotubes. In addition, recent theoretical studies in the frame of density functional theory confirm that such location of nickel atoms on the graphene surface is the most energetically favourable one [28].…”

“…They possess the metallic behaviour regardless of their chirality. Nickel strongly affects the mechanical [12][13][14] and thermal [15] properties of the pristine nanotubes. Molecular dynamics (MD) studies of nickel-coated graphene also reveal the influence of nickel on the kinetic and mechanical properties of graphene sheet [16][17][18].…”

Molecular Dynamics Simulation of Nanoindentation of Cu/Au Thin Films at Different Temperatures

“…Molecular dynamics (MD) simulations [8] are developed based on the classical Newton and statistical mechanics, and have become a powerful tool to investigate a serial of complex systems [9][10][11][12] or conditions [13][14][15][16][17], which can be widely applicable in the area of nanomaterials. Especially, MD can be used to examine the materials in extreme conditions.…”