Extended Data Fig. 3: Sensitivity of the DFT-MD structure calculations to temperature and density exemplary shown for the purely liquid case (run 1032).
From: The structure of liquid carbon elucidated by in situ X-ray diffraction
Left: For increasing temperature at a fixed density, the correlation peaks broaden substantially. Right: For increasing density at a fixed temperature, the correlation peaks shift to higher k. While the sensitivity to density seems lower than to temperature, it should be noted that the density is only varied by 8 % in total (in contrast to 29 % for the temperature), which is enough to provide stable fits to the obtained liquid structure data. The best fit parameters are T = 7,173 K and ρ = 3.79 g/cm3 for the depicted case.
