Molecular Dynamics Simulations of Nanocomposite Diamond-Like Carbon

A constant tension and constant temperature molecular dynamics simulation method was used in the calculations of the elastic constants of the nanocomposite systems. The nanocomposite systems contain a core of sp³ diamond structure surrounded by an amorphous carbon network. The simulation results show that the elastic properties of nanocomposites of diamond-like carbons are closely related to the size of the sp³ diamond core; the bigger the core, the larger the elastic constants, and the system becomes more anisotropic.