Simulation of Powder Diffraction Diagrams from Disordered and Imperfect Graphitic Layers

Abstract

Powder X-ray diffraction patterns from independent and piled honeycomb graphitic layers with finite lateral extent containing various types of distortions have been simulated through the use of the general equation of Debye. The list of the distortions included rotation of adjacent layers around the layer normal, displacement of atoms along the layer normal, in-plane strains and bowl-like bending of layers. Such an approach allows one to estimate the impact of both regular and random deteriorations of the graphite structure on the profile shape by taking into account the diffractional contribution from each pair of atoms comprising the structural unit under consideration.