Stability and deformation behavior of three-dimensional diamond-like carbon phases under compression

Abstract

Diamond-like phases which are three-dimensional carbon nanostructures consist of sp 3-hybridized atoms is of high interest in terms of their mechanical properties. The important issues are the stability of such novel structures and their deformation behavior under various conditions. In the present work, the molecular dynamics method is used to study diamond-like phases of two classes: fulleranes and tubulanes. Twelve stable structures are found Studying the deformation behavior shows that some phases have a very small elastic regime which not allow calculating elastic constants. Under hydrostatic compression, the main deformation mechanisms are changing the lattice parameters and valent angles. At high pressure, transformation to the amorphous phase takes place for several diamond-like phases.