Defining graphenic crystallites in disordered carbon: Moving beyond the platelet model

We develop a picture of graphenic crystallites within disordered carbons that goes beyond the traditional model of graphitic platelets at random orientations. Using large atomistic structures containing one million atoms, we redefine the meaning of the quantity La extracted from X-ray diffraction (XRD) patterns. Two complimentary approaches are used to measure the size of graphenic crystallites, which are defined as regions of regularly arranged hexagons. Firstly, we calculate the X-ray diffraction pattern directly from the atomistic coordinates of the structures and analyse them following a typical experimental process. Second, the graphenic crystallites are identified from a direct geometrical approach. By mapping the structure directly, we replace the idealised picture of the crystallite with a more realistic representation of the material and provide a well-defined interpretation for La measurements of disordered carbon. A key insight is that the size distribution is skewed heavily towards small fragments, with more than 75% of crystallites smaller than half of La.

Automated summary

In this study, we redefine the concept of graphenic crystallite within disordered carbons and provide a well-defined interpretation for La measurements by using large atomistic structures and two complimentary approaches. Our findings highlight the skewed size distribution of the crystallites towards small fragments, with a majority being smaller than half of La.