Modeling the graphitization of amorphous carbon

Abstract

Three-dimensional ordering in carbon materials during graphitization has been studied by numerical simulation. At small values of the diameter of the graphite layers (∼1 nm), there is a region of values of the relative displacement of neighboring layers in which the interaction energy reaches a minimum at each point. There are no potential barriers between the points in this region. If the diameter of the neighboring graphite layers increases to infinity, only two fixed displacements with a minimum binding energy of the layers are possible. These particular displacements are characteristic of the graphite structure. The relative positions of neighboring graphite layers are thus determined by the size of these layers. The process which limits the formation of the threedimensional graphite structure is the increase in the diameter of the graphite layers.