Stacking fault analysis in layered materials

Abstract

Ordered and disordered stacking sequences in graphite and Li-intercalated graphite were modelled. The X-ray powder patterns were simulated by the diffracted intensities from faulted xtals (DIFFaX) program. Resulting diffraction patterns show characteristic differences for hexagonal, rhombohedral and statistical intermixed stacking orders. For this reason, simulated patterns can be used for quantitative analysis of stacking faults by profile fitting, using the DIFFaX simulation parameters as fit parameters.