Fig. 3: DFT-MD fits of the experimentally obtained liquid structure.
From: The structure of liquid carbon elucidated by in situ X-ray diffraction
The different datasets are shown with a constant offset of 1 between the curves. For the data with solid–liquid coexistence, the crystalline peaks have been omitted for fitting, and the liquid structure includes thermal diffuse scattering from diamond. The grey-dashed curve shows a hypernetted chain calculation of the liquid structure assuming a Lennard–Jones potential at similar conditions, which results in a first coordination number of around 11 and shows the fundamental difference to the observed structure, which has approximately fourfold coordination.
